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KEYORGANICS-ZINC04023723

 MMsINC code: MMs02116410
Type: Neutral
Formula: C5H8N2O
SMILES:   O(n1ccnc1)CC
InChI:   InChI=1/C5H8N2O/c1-2-8-7-4-3-6-5-7/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: -0.3431  SlogP: 0.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359597  Sterimol/B1: 2.3762  Sterimol/B2: 2.37775  Sterimol/B3: 3.16383
  Sterimol/B4: 3.76914  Sterimol/L: 10.6776 
 
 Surface and Volume Properties
  Accessible surface: 294.428  Positive charged surface: 213.221  Negative charged surface: 81.2069  Volume: 114.75
  Hydrophobic surface: 211.844  Hydrophilic surface: 82.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.