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ACROSORGANICS-ZINC03861792
MMsINC code: MMs00016125
Type:
Neutral
Formula:
C
1
9
H
2
2
N
6
O
4
SMILES:
O=C(NC(CCCNC(N)=N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:
InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.6133 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 398.423 g/mol
logS: -5.04175
SlogP: 1.59517
Reactive groups: 0
Topological Properties
Globularity: 0.0437089
Sterimol/B1: 2.33335
Sterimol/B2: 2.93569
Sterimol/B3: 4.07764
Sterimol/B4: 11.9163
Sterimol/L: 18.0538
Surface and Volume Properties
Accessible surface: 690.449
Positive charged surface: 384.492
Negative charged surface: 305.957
Volume: 363.625
Hydrophobic surface: 403.997
Hydrophilic surface: 286.452
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs00016126
ACROSORGANICS-ZINC03861792