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ACROSORGANICS-ZINC02566285

 MMsINC code: MMs00014433
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C(n1nc(cc1)C)N
InChI:   InChI=1/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.36284  SlogP: 0.11832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199534  Sterimol/B1: 2.09835  Sterimol/B2: 2.44007  Sterimol/B3: 2.51217
  Sterimol/B4: 4.83603  Sterimol/L: 9.81923 
 
 Surface and Volume Properties
  Accessible surface: 298.592  Positive charged surface: 177.794  Negative charged surface: 120.797  Volume: 116.375
  Hydrophobic surface: 151.867  Hydrophilic surface: 146.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.