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CHEMDIV-ZINC02500028

 MMsINC code: MMs00882314
Type: Tautomer
Formula: C21H17ClN4
SMILES:   Clc1ccc(cc1)C1n2c3c(nc2NC(C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H17ClN4/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/h1-11,13,18,20H,12H2,(H,24,25)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.848 g/mol  logS: -5.45935  SlogP: 5.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246056  Sterimol/B1: 2.65073  Sterimol/B2: 3.86868  Sterimol/B3: 4.68722
  Sterimol/B4: 9.47424  Sterimol/L: 14.2163 
 
 Surface and Volume Properties
  Accessible surface: 576.64  Positive charged surface: 315.155  Negative charged surface: 261.485  Volume: 334.5
  Hydrophobic surface: 501.163  Hydrophilic surface: 75.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00882313
CHEMDIV-ZINC02500028