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KEYORGANICS-ZINC01403040

 MMsINC code: MMs02107822
Type: Tautomer
Formula: C19H13Cl2N3
SMILES:   Clc1ccccc1Cn1c2c(nc1-c1ccc(Cl)nc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-15-6-2-1-5-14(15)12-24-17-8-4-3-7-16(17)23-19(24)13-9-10-18(21)22-11-13/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.24 g/mol  logS: -6.67385  SlogP: 5.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115564  Sterimol/B1: 2.22074  Sterimol/B2: 2.96263  Sterimol/B3: 5.09769
  Sterimol/B4: 8.96557  Sterimol/L: 14.7755 
 
 Surface and Volume Properties
  Accessible surface: 547.661  Positive charged surface: 234.169  Negative charged surface: 313.492  Volume: 312.875
  Hydrophobic surface: 493.868  Hydrophilic surface: 53.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02107821
KEYORGANICS-ZINC01403040