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NCID-ZINC01574014

 MMsINC code: MMs02233276
Type: Neutral
Formula: C7H7N3O
SMILES:   O=C1NC(N)=Cc2[nH]ccc12
InChI:   InChI=1/C7H7N3O/c8-6-3-5-4(1-2-9-5)7(11)10-6/h1-3,9H,(H3,8,10,11)

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Potential Energy
Epot(MMFF94)=18.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.153 g/mol  logS: -0.56824  SlogP: 0.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61131e-07  Sterimol/B1: 2.09728  Sterimol/B2: 2.09777  Sterimol/B3: 3.76278
  Sterimol/B4: 4.42893  Sterimol/L: 10.4343 
 
 Surface and Volume Properties
  Accessible surface: 318.334  Positive charged surface: 187.931  Negative charged surface: 130.403  Volume: 133.125
  Hydrophobic surface: 115.567  Hydrophilic surface: 202.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.