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ASINEX-ZINC00850390

 MMsINC code: MMs00192183
Type: Tautomer
Formula: C19H15Cl2N5
SMILES:   Clc1cccc(Cl)c1CN(Cc1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C19H15Cl2N5/c20-15-7-4-8-16(21)14(15)10-26(9-13-5-2-1-3-6-13)19-17-18(23-11-22-17)24-12-25-19/h1-8,11-12H,9-10H2,(H,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.27 g/mol  logS: -6.71499  SlogP: 5.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283244  Sterimol/B1: 2.21947  Sterimol/B2: 4.52998  Sterimol/B3: 5.14479
  Sterimol/B4: 8.03063  Sterimol/L: 13.1787 
 
 Surface and Volume Properties
  Accessible surface: 571.052  Positive charged surface: 330.182  Negative charged surface: 240.87  Volume: 340.5
  Hydrophobic surface: 481.007  Hydrophilic surface: 90.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00192182
ASINEX-ZINC00850390