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CHEMDIV-ZINC02914889

 MMsINC code: MMs00890178
Type: Neutral
Formula: C21H16ClN4+
SMILES:   Clc1cc(ccc1)C1n2c3c([nH+]c2NC(=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)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.84 g/mol  logS: -5.80456  SlogP: 4.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997766  Sterimol/B1: 2.85204  Sterimol/B2: 3.66912  Sterimol/B3: 4.24519
  Sterimol/B4: 9.87594  Sterimol/L: 15.5229 
 
 Surface and Volume Properties
  Accessible surface: 595.24  Positive charged surface: 352.285  Negative charged surface: 242.955  Volume: 337.875
  Hydrophobic surface: 508.142  Hydrophilic surface: 87.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs00890179
CHEMDIV-ZINC02914889