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KEYORGANICS-ZINC01394231

 MMsINC code: MMs02101983
Type: Neutral
Formula: C16H12N4O
SMILES:   O(c1ccc(-n2cnc(C#N)c2N)cc1)c1ccccc1
InChI:   InChI=1/C16H12N4O/c17-10-15-16(18)20(11-19-15)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,11H,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -4.02567  SlogP: 3.11848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058501  Sterimol/B1: 2.25325  Sterimol/B2: 3.27823  Sterimol/B3: 4.42815
  Sterimol/B4: 4.72615  Sterimol/L: 17.5891 
 
 Surface and Volume Properties
  Accessible surface: 509.901  Positive charged surface: 285.352  Negative charged surface: 224.549  Volume: 264.75
  Hydrophobic surface: 357.494  Hydrophilic surface: 152.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.