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PUBCHEM-ZINC04238746

 MMsINC code: MMs03106350
Type: Neutral
Formula: C16H14N6O
SMILES:   O=C1N(c2nc(ncc2N=C1C)Nc1ccccc1)CCC#N
InChI:   InChI=1/C16H14N6O/c1-11-15(23)22(9-5-8-17)14-13(19-11)10-18-16(21-14)20-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=63.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.329 g/mol  logS: -3.78829  SlogP: 2.57288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042144  Sterimol/B1: 2.36294  Sterimol/B2: 2.80042  Sterimol/B3: 3.24067
  Sterimol/B4: 9.79921  Sterimol/L: 15.3139 
 
 Surface and Volume Properties
  Accessible surface: 552.086  Positive charged surface: 358.001  Negative charged surface: 194.085  Volume: 284.75
  Hydrophobic surface: 378.986  Hydrophilic surface: 173.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.