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CHEMDIV-ZINC02914889

 MMsINC code: MMs00890179
Type: Tautomer
Formula: C21H15ClN4
SMILES:   Clc1cc(ccc1)C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H15ClN4/c22-16-7-3-5-14(11-16)20-12-18(15-6-4-10-23-13-15)25-21-24-17-8-1-2-9-19(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)=80.5865 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: 0.122927  Sterimol/B1: 2.84289  Sterimol/B2: 3.50049  Sterimol/B3: 5.5342
  Sterimol/B4: 8.94462  Sterimol/L: 15.5402 
 
 Surface and Volume Properties
  Accessible surface: 589.66  Positive charged surface: 315.992  Negative charged surface: 273.668  Volume: 331.75
  Hydrophobic surface: 513.546  Hydrophilic surface: 76.114
 
 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:


MMs00890178
CHEMDIV-ZINC02914889