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CHEMDIV-ZINC03906257

 MMsINC code: MMs00919000
Type: Tautomer
Formula: C18H13ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccccc1)c(n2)-c1ncccc1
InChI:   InChI=1/C18H13ClN4/c19-13-9-10-16-22-17(15-8-4-5-11-20-15)18(23(16)12-13)21-14-6-2-1-3-7-14/h1-12,21H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.783 g/mol  logS: -4.48397  SlogP: 4.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118361  Sterimol/B1: 2.53838  Sterimol/B2: 3.14764  Sterimol/B3: 4.55161
  Sterimol/B4: 9.88824  Sterimol/L: 14.7673 
 
 Surface and Volume Properties
  Accessible surface: 555.406  Positive charged surface: 291.482  Negative charged surface: 263.924  Volume: 297.875
  Hydrophobic surface: 519.943  Hydrophilic surface: 35.463
 
 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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Parent related molecule:


MMs00918999
CHEMDIV-ZINC03906257