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NCID-ZINC01580004

 MMsINC code: MMs02237692
Type: Neutral
Formula: C7H7N3O
SMILES:   O=C1NC=Nc2[nH]c(cc12)C
InChI:   InChI=1/C7H7N3O/c1-4-2-5-6(10-4)8-3-9-7(5)11/h2-3H,1H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.45693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.153 g/mol  logS: -1.1556  SlogP: 0.72632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147632  Sterimol/B1: 2.09882  Sterimol/B2: 2.51196  Sterimol/B3: 3.44129
  Sterimol/B4: 4.14102  Sterimol/L: 10.2418 
 
 Surface and Volume Properties
  Accessible surface: 319.575  Positive charged surface: 198.893  Negative charged surface: 120.682  Volume: 134.5
  Hydrophobic surface: 163.63  Hydrophilic surface: 155.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.