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CHEMDIV-ZINC02914884

 MMsINC code: MMs00890176
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6642 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: 0.14395  Sterimol/B1: 2.9544  Sterimol/B2: 3.92115  Sterimol/B3: 5.5435
  Sterimol/B4: 9.03913  Sterimol/L: 15.6331 
 
 Surface and Volume Properties
  Accessible surface: 598.992  Positive charged surface: 355.446  Negative charged surface: 243.546  Volume: 339.25
  Hydrophobic surface: 511.919  Hydrophilic surface: 87.073
 
 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


MMs00890177
CHEMDIV-ZINC02914884