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KEYORGANICS-ZINC03883461

 MMsINC code: MMs02114073
Type: Neutral
Formula: C5H8N2O
SMILES:   OCc1nccn1C
InChI:   InChI=1/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: 0.51405  SlogP: 0.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10031  Sterimol/B1: 2.05129  Sterimol/B2: 2.37737  Sterimol/B3: 2.75501
  Sterimol/B4: 5.52623  Sterimol/L: 8.92533 
 
 Surface and Volume Properties
  Accessible surface: 290.517  Positive charged surface: 233.038  Negative charged surface: 57.4791  Volume: 113.625
  Hydrophobic surface: 188.703  Hydrophilic surface: 101.814
 
 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.