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CHEMDIV-ZINC03911643

 MMsINC code: MMs00921037
Type: Tautomer
Formula: C20H16ClN3
SMILES:   Clc1cc(ccc1)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H16ClN3/c1-14-8-10-17(11-9-14)22-20-19(15-5-4-6-16(21)13-15)23-18-7-2-3-12-24(18)20/h2-13,22H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.822 g/mol  logS: -6.15069  SlogP: 5.75302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102384  Sterimol/B1: 2.55885  Sterimol/B2: 4.75891  Sterimol/B3: 5.39258
  Sterimol/B4: 8.67969  Sterimol/L: 14.3745 
 
 Surface and Volume Properties
  Accessible surface: 578.069  Positive charged surface: 293.214  Negative charged surface: 284.855  Volume: 321
  Hydrophobic surface: 549.706  Hydrophilic surface: 28.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00921036
CHEMDIV-ZINC03911643