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IFLAB-ZINC02455788

 MMsINC code: MMs01989324
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2n(cc1-c1ccc(N)cc1)C(=CC=C2)C
InChI:   InChI=1/C14H13N3/c1-10-3-2-4-14-16-13(9-17(10)14)11-5-7-12(15)8-6-11/h2-9H,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -3.01355  SlogP: 2.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169625  Sterimol/B1: 2.05125  Sterimol/B2: 2.42638  Sterimol/B3: 2.92581
  Sterimol/B4: 6.81395  Sterimol/L: 14.573 
 
 Surface and Volume Properties
  Accessible surface: 453.472  Positive charged surface: 300.106  Negative charged surface: 153.366  Volume: 231
  Hydrophobic surface: 338.665  Hydrophilic surface: 114.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs01989325
IFLAB-ZINC02455788