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CHEMBRIDGE-ZINC00444541

 MMsINC code: MMs00617123
Type: Neutral
Formula: C14H11FN4
SMILES:   Fc1ccccc1Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C14H11FN4/c15-13-9-5-4-8-12(13)10-19-17-14(16-18-19)11-6-2-1-3-7-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.268 g/mol  logS: -3.97801  SlogP: 2.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899779  Sterimol/B1: 3.04049  Sterimol/B2: 3.54336  Sterimol/B3: 4.42691
  Sterimol/B4: 4.85501  Sterimol/L: 14.354 
 
 Surface and Volume Properties
  Accessible surface: 482.668  Positive charged surface: 248.296  Negative charged surface: 234.372  Volume: 238.75
  Hydrophobic surface: 415.804  Hydrophilic surface: 66.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.