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PUBCHEM-ZINC01605063

 MMsINC code: MMs02815959
Type: Neutral
Formula: C10H10N4O2
SMILES:   O=C(n1ccnc1)CCC(=O)n1ccnc1
InChI:   InChI=1/C10H10N4O2/c15-9(13-5-3-11-7-13)1-2-10(16)14-6-4-12-8-14/h3-8H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -0.71414  SlogP: 0.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00970934  Sterimol/B1: 2.37518  Sterimol/B2: 2.37708  Sterimol/B3: 3.53177
  Sterimol/B4: 3.55526  Sterimol/L: 15.587 
 
 Surface and Volume Properties
  Accessible surface: 421.221  Positive charged surface: 292.133  Negative charged surface: 129.088  Volume: 201.5
  Hydrophobic surface: 270.01  Hydrophilic surface: 151.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.