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NANOSIN-ZINC01506748

 MMsINC code: MMs02195221
Type: Neutral
Formula: C14H14ClN4+
SMILES:   Clc1cc2[nH]c([nH+]c2nc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H13ClN4/c1-19(2)11-5-3-9(4-6-11)13-17-12-7-10(15)8-16-14(12)18-13/h3-8H,1-2H3,(H,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.747 g/mol  logS: -5.10647  SlogP: 2.7634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137112  Sterimol/B1: 2.47804  Sterimol/B2: 2.49342  Sterimol/B3: 2.9775
  Sterimol/B4: 4.84986  Sterimol/L: 17.1445 
 
 Surface and Volume Properties
  Accessible surface: 507.215  Positive charged surface: 338.92  Negative charged surface: 168.294  Volume: 258.875
  Hydrophobic surface: 416.674  Hydrophilic surface: 90.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02195222
NANOSIN-ZINC01506748