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CHEMDIV-ZINC02500052

 MMsINC code: MMs00882317
Type: Neutral
Formula: C21H18ClN4+
SMILES:   Clc1ccc(cc1)C1n2c3c([nH+]c2NC(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)/p+1/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.856 g/mol  logS: -5.43496  SlogP: 4.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119019  Sterimol/B1: 2.87784  Sterimol/B2: 3.58682  Sterimol/B3: 4.16896
  Sterimol/B4: 10.0482  Sterimol/L: 15.2695 
 
 Surface and Volume Properties
  Accessible surface: 598.556  Positive charged surface: 361.042  Negative charged surface: 237.514  Volume: 343.5
  Hydrophobic surface: 517.055  Hydrophilic surface: 81.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00882318
CHEMDIV-ZINC02500052