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KEYORGANICS-ZINC01382095

 MMsINC code: MMs02094013
Type: Neutral
Formula: C14H13F2N4+
SMILES:   Fc1cc(F)ccc1Nc1[nH+]ccc(N(C)C)c1C#N
InChI:   InChI=1/C14H12F2N4/c1-20(2)13-5-6-18-14(10(13)8-17)19-12-4-3-9(15)7-11(12)16/h3-7H,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.282 g/mol  logS: -2.90223  SlogP: 2.46018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658704  Sterimol/B1: 2.25915  Sterimol/B2: 3.80387  Sterimol/B3: 4.321
  Sterimol/B4: 5.99279  Sterimol/L: 15.0931 
 
 Surface and Volume Properties
  Accessible surface: 492.444  Positive charged surface: 322.514  Negative charged surface: 169.93  Volume: 254.75
  Hydrophobic surface: 388.877  Hydrophilic surface: 103.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02094014
KEYORGANICS-ZINC01382095