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CHEMBRIDGE-ZINC02747452

 MMsINC code: MMs00714991
Type: Neutral
Formula: C13H14N6O2
SMILES:   O=C(NCCCNC(=O)c1nccnc1)c1nccnc1
InChI:   InChI=1/C13H14N6O2/c20-12(10-8-14-4-6-16-10)18-2-1-3-19-13(21)11-9-15-5-7-17-11/h4-9H,1-3H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.295 g/mol  logS: 1.05347  SlogP: -0.1835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593451  Sterimol/B1: 2.37406  Sterimol/B2: 2.37679  Sterimol/B3: 3.1416
  Sterimol/B4: 5.31243  Sterimol/L: 18.9269 
 
 Surface and Volume Properties
  Accessible surface: 539.642  Positive charged surface: 435.174  Negative charged surface: 104.468  Volume: 265
  Hydrophobic surface: 378.187  Hydrophilic surface: 161.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.