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ASINEX-ZINC01338739

 MMsINC code: MMs00239189
Type: Neutral
Formula: C15H16ClN4+
SMILES:   Clc1cc(ccc1)Cn1c2nc(C)c(N)cc2[nH+]c1C
InChI:   InChI=1/C15H15ClN4/c1-9-13(17)7-14-15(18-9)20(10(2)19-14)8-11-4-3-5-12(16)6-11/h3-7H,8,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.774 g/mol  logS: -4.18187  SlogP: 3.01754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125483  Sterimol/B1: 3.04044  Sterimol/B2: 3.30011  Sterimol/B3: 4.4849
  Sterimol/B4: 7.62825  Sterimol/L: 14.062 
 
 Surface and Volume Properties
  Accessible surface: 510.029  Positive charged surface: 306.746  Negative charged surface: 203.283  Volume: 274
  Hydrophobic surface: 397.637  Hydrophilic surface: 112.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00239190
ASINEX-ZINC01338739