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NCID-ZINC04916654
MMsINC code: MMs02415903
Type:
Neutral
Formula:
C
1
5
H
1
9
N
5
O
6
SMILES:
O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)COC(=O)C
InChI:
InChI=1/C15H19N5O6/c1-6(21)23-4-7-9-10(26-15(2,3)25-9)13(24-7)20-5-17-8-11(20)18-14(16)19-12(8)22/h5,7,9-10,13H,4H2,1-3H3,(H3,16,18,19,22)/t7-,9+,10+,13-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=61.5879 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 365.346 g/mol
logS: -2.83331
SlogP: -0.3512
Reactive groups: 0
Topological Properties
Globularity: 0.152487
Sterimol/B1: 2.10583
Sterimol/B2: 4.13523
Sterimol/B3: 4.30733
Sterimol/B4: 8.93025
Sterimol/L: 16.23
Surface and Volume Properties
Accessible surface: 596.584
Positive charged surface: 406.417
Negative charged surface: 190.167
Volume: 311.125
Hydrophobic surface: 312.295
Hydrophilic surface: 284.289
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Acid groups: 0
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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Ions/Tautomers related molecules
: no related molecules available.