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PUBCHEM-ZINC06582581

 MMsINC code: MMs03808317
Type: Neutral
Formula: C21H14N4
SMILES:   n1nn(c2c1cccc2)\C(=C/c1ccc(cc1)-c1ccccc1)\C#N
InChI:   InChI=1/C21H14N4/c22-15-19(25-21-9-5-4-8-20(21)23-24-25)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14-

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Potential Energy
Epot(MMFF94)=121.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.371 g/mol  logS: -6.19369  SlogP: 4.61998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373728  Sterimol/B1: 2.86586  Sterimol/B2: 3.0791  Sterimol/B3: 3.58047
  Sterimol/B4: 6.64063  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 563.872  Positive charged surface: 263.274  Negative charged surface: 288.131  Volume: 315.25
  Hydrophobic surface: 464.114  Hydrophilic surface: 99.758
 
 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.