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APOLLO-ZINC00158991

 MMsINC code: MMs00045260
Type: Neutral
Formula: C5H8N2O
SMILES:   OCc1n(cnc1)C
InChI:   InChI=1/C5H8N2O/c1-7-4-6-2-5(7)3-8/h2,4,8H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.46312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: 0.19295  SlogP: 0.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599744  Sterimol/B1: 2.18413  Sterimol/B2: 2.37808  Sterimol/B3: 2.51309
  Sterimol/B4: 5.29161  Sterimol/L: 9.01538 
 
 Surface and Volume Properties
  Accessible surface: 284.754  Positive charged surface: 244.144  Negative charged surface: 40.6096  Volume: 113.625
  Hydrophobic surface: 202.212  Hydrophilic surface: 82.542
 
 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.