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CHEMSTAR-ZINC03165545

 MMsINC code: MMs01085265
Type: Neutral
Formula: C5H4N4O
SMILES:   O=C1n2nccc2C=NN1
InChI:   InChI=1/C5H4N4O/c10-5-8-6-3-4-1-2-7-9(4)5/h1-3H,(H,8,10)

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Potential Energy
Epot(MMFF94)=61.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -0.45802  SlogP: -0.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.50994e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09756  Sterimol/B3: 3.54923
  Sterimol/B4: 4.56617  Sterimol/L: 9.21327 
 
 Surface and Volume Properties
  Accessible surface: 282.928  Positive charged surface: 169.528  Negative charged surface: 113.4  Volume: 113
  Hydrophobic surface: 116.172  Hydrophilic surface: 166.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.