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IFLAB-ZINC00079745

 MMsINC code: MMs01973252
Type: Neutral
Formula: C13H12FN4+
SMILES:   Fc1ccc(NCc2[nH+]c3n(c2)C=CC=N3)cc1
InChI:   InChI=1/C13H11FN4/c14-10-2-4-11(5-3-10)16-8-12-9-18-7-1-6-15-13(18)17-12/h1-7,9,16H,8H2/p+1

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Potential Energy
Epot(MMFF94)=22.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.265 g/mol  logS: -3.05097  SlogP: 2.5064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503397  Sterimol/B1: 2.71628  Sterimol/B2: 3.47812  Sterimol/B3: 3.53232
  Sterimol/B4: 3.64082  Sterimol/L: 16.0844 
 
 Surface and Volume Properties
  Accessible surface: 463.039  Positive charged surface: 322.327  Negative charged surface: 140.711  Volume: 228.375
  Hydrophobic surface: 327.808  Hydrophilic surface: 135.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01973253
IFLAB-ZINC00079745