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NCID-ZINC01702296

 MMsINC code: MMs02331645
Type: Neutral
Formula: C18H8N4
SMILES:   n1c2c3c(c4c(c2nc(C#N)c1C#N)cccc4)cccc3
InChI:   InChI=1/C18H8N4/c19-9-15-16(10-20)22-18-14-8-4-2-6-12(14)11-5-1-3-7-13(11)17(18)21-15/h1-8H

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Potential Energy
Epot(MMFF94)=115.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.29 g/mol  logS: -5.44754  SlogP: 3.67957  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.72321e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09951  Sterimol/B3: 3.25961
  Sterimol/B4: 8.89862  Sterimol/L: 12.5927 
 
 Surface and Volume Properties
  Accessible surface: 488.143  Positive charged surface: 219.501  Negative charged surface: 246.499  Volume: 266.5
  Hydrophobic surface: 299.477  Hydrophilic surface: 188.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.