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NANOSIN-ZINC01515882

 MMsINC code: MMs02198606
Type: Tautomer
Formula: C15H8N4
SMILES:   n12c(nc3c1cccc3)-c1c(N=C2C#N)cccc1
InChI:   InChI=1/C15H8N4/c16-9-14-17-11-6-2-1-5-10(11)15-18-12-7-3-4-8-13(12)19(14)15/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.257 g/mol  logS: -5.42206  SlogP: 3.11858  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.85766e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 3.03405
  Sterimol/B4: 7.2662  Sterimol/L: 13.6936 
 
 Surface and Volume Properties
  Accessible surface: 440.135  Positive charged surface: 220.415  Negative charged surface: 219.721  Volume: 229.375
  Hydrophobic surface: 329.138  Hydrophilic surface: 110.997
 
 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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Parent related molecule:


MMs02198605
NANOSIN-ZINC01515882