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ASINEX-ZINC00619583

 MMsINC code: MMs00141646
Type: Neutral
Formula: C12H11ClN5+
SMILES:   Clc1ccc(cc1)CNc1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.708 g/mol  logS: -4.05746  SlogP: 2.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760582  Sterimol/B1: 2.43546  Sterimol/B2: 4.59493  Sterimol/B3: 4.78811
  Sterimol/B4: 4.85455  Sterimol/L: 15.3968 
 
 Surface and Volume Properties
  Accessible surface: 483.576  Positive charged surface: 315.086  Negative charged surface: 168.49  Volume: 236
  Hydrophobic surface: 291.472  Hydrophilic surface: 192.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00141647
ASINEX-ZINC00619583