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CHEMDIV-ZINC06920131

 MMsINC code: MMs01063181
Type: Tautomer
Formula: C21H15ClN4
SMILES:   Clc1ccc(cc1)C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H15ClN4/c22-16-9-7-14(8-10-16)20-12-18(15-4-3-11-23-13-15)25-21-24-17-5-1-2-6-19(17)26(20)21/h1-13,20H,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.832 g/mol  logS: -5.82895  SlogP: 5.2362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116341  Sterimol/B1: 2.82672  Sterimol/B2: 3.49955  Sterimol/B3: 4.33249
  Sterimol/B4: 10.06  Sterimol/L: 15.5266 
 
 Surface and Volume Properties
  Accessible surface: 588.505  Positive charged surface: 315.138  Negative charged surface: 273.367  Volume: 332
  Hydrophobic surface: 512.392  Hydrophilic surface: 76.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01063180
CHEMDIV-ZINC06920131