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PUBCHEM-ZINC05852316

 MMsINC code: MMs03417528
Type: Neutral
Formula: C15H12N4O
SMILES:   O=C1N(c2cccnc2N(c2ncccc12)CC#C)C
InChI:   InChI=1/C15H12N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h1,4-9H,10H2,2H3

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Potential Energy
Epot(MMFF94)=105.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.288 g/mol  logS: -2.37954  SlogP: 1.83791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253282  Sterimol/B1: 2.63973  Sterimol/B2: 2.90879  Sterimol/B3: 4.70175
  Sterimol/B4: 8.24635  Sterimol/L: 11.389 
 
 Surface and Volume Properties
  Accessible surface: 478.545  Positive charged surface: 316.229  Negative charged surface: 162.316  Volume: 252.875
  Hydrophobic surface: 418.005  Hydrophilic surface: 60.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.