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NCID-ZINC01635678
MMsINC code: MMs02279379
Type:
Ionized
Formula:
C
1
5
H
1
7
N
6
O
6
-
SMILES:
O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NCC(=O)[O-]
InChI:
InChI=1/C15H18N6O6/c1-15(2)26-8-9(13(24)17-3-6(22)23)25-14(10(8)27-15)21-5-20-7-11(16)18-4-19-12(7)21/h4-5,8-10,14H,3H2,1-2H3,(H,17,24)(H,22,23)(H2,16,18,19)/p-1/t8-,9+,10-,14+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=66.1637 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 377.337 g/mol
logS: -3.14366
SlogP: -2.2124
Reactive groups: 0
Topological Properties
Globularity: 0.110745
Sterimol/B1: 2.14384
Sterimol/B2: 2.89419
Sterimol/B3: 5.24131
Sterimol/B4: 8.31405
Sterimol/L: 17.7453
Surface and Volume Properties
Accessible surface: 597.037
Positive charged surface: 397.997
Negative charged surface: 199.04
Volume: 316.5
Hydrophobic surface: 247.15
Hydrophilic surface: 349.887
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Parent related molecule:
MMs02279378
NCID-ZINC01635678