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KEYORGANICS-ZINC03135059

 MMsINC code: MMs02113603
Type: Tautomer
Formula: C19H12Cl3N3
SMILES:   Clc1cc2n(Cc3ccccc3)c(nc2cc1Cl)-c1ccc(Cl)nc1
InChI:   InChI=1/C19H12Cl3N3/c20-14-8-16-17(9-15(14)21)25(11-12-4-2-1-3-5-12)19(24-16)13-6-7-18(22)23-10-13/h1-10H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.685 g/mol  logS: -7.40814  SlogP: 6.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146717  Sterimol/B1: 2.36027  Sterimol/B2: 2.51362  Sterimol/B3: 4.72043
  Sterimol/B4: 8.33293  Sterimol/L: 16.023 
 
 Surface and Volume Properties
  Accessible surface: 586.607  Positive charged surface: 229.438  Negative charged surface: 357.169  Volume: 332.375
  Hydrophobic surface: 531.411  Hydrophilic surface: 55.196
 
 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:


MMs02113602
KEYORGANICS-ZINC03135059