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CHEMDIV-ZINC00148668

 MMsINC code: MMs00834864
Type: Neutral
Formula: C19H15N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ncccc1
InChI:   InChI=1/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.357 g/mol  logS: -4.84857  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179968  Sterimol/B1: 3.95526  Sterimol/B2: 4.03599  Sterimol/B3: 4.15822
  Sterimol/B4: 8.21089  Sterimol/L: 13.6398 
 
 Surface and Volume Properties
  Accessible surface: 526.429  Positive charged surface: 331.839  Negative charged surface: 194.589  Volume: 292.75
  Hydrophobic surface: 468.326  Hydrophilic surface: 58.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00834865
CHEMDIV-ZINC00148668