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PUBCHEM-ZINC00577783

 MMsINC code: MMs02708843
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C(NNC(=O)Cc1ccc(cc1)C)c1nccnc1
InChI:   InChI=1/C14H14N4O2/c1-10-2-4-11(5-3-10)8-13(19)17-18-14(20)12-9-15-6-7-16-12/h2-7,9H,8H2,1H3,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -1.75543  SlogP: 0.78869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396768  Sterimol/B1: 3.15494  Sterimol/B2: 3.61799  Sterimol/B3: 3.61805
  Sterimol/B4: 5.36931  Sterimol/L: 17.6692 
 
 Surface and Volume Properties
  Accessible surface: 524.238  Positive charged surface: 353.33  Negative charged surface: 170.908  Volume: 256
  Hydrophobic surface: 388.572  Hydrophilic surface: 135.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.