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CHEMBRIDGE-ZINC00378276

 MMsINC code: MMs00611430
Type: Neutral
Formula: C15H14N3+
SMILES:   [nH+]1c(cc2c(c(ccc2)C)c1N)-c1ncccc1
InChI:   InChI=1/C15H13N3/c1-10-5-4-6-11-9-13(18-15(16)14(10)11)12-7-2-3-8-17-12/h2-9H,1H3,(H2,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.298 g/mol  logS: -3.59213  SlogP: 2.60652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290751  Sterimol/B1: 2.85708  Sterimol/B2: 2.91187  Sterimol/B3: 3.30957
  Sterimol/B4: 6.1257  Sterimol/L: 14.4195 
 
 Surface and Volume Properties
  Accessible surface: 462.033  Positive charged surface: 293.859  Negative charged surface: 157.234  Volume: 240.375
  Hydrophobic surface: 376.904  Hydrophilic surface: 85.129
 
 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


MMs00611431
CHEMBRIDGE-ZINC00378276