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APOLLO-ZINC00158990

 MMsINC code: MMs00045259
Type: Neutral
Formula: C5H6N2O
SMILES:   O=Cc1n(cnc1)C
InChI:   InChI=1/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.39153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.04214  SlogP: 0.5918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433588  Sterimol/B1: 2.10051  Sterimol/B2: 2.51306  Sterimol/B3: 3.02108
  Sterimol/B4: 4.61636  Sterimol/L: 8.32267 
 
 Surface and Volume Properties
  Accessible surface: 273.654  Positive charged surface: 213.292  Negative charged surface: 60.3619  Volume: 105.875
  Hydrophobic surface: 184.523  Hydrophilic surface: 89.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.