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KEYORGANICS-ZINC04003084

 MMsINC code: MMs02115755
Type: Neutral
Formula: C17H13F2N3O
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1\C=N\OCc1ccc(F)cc1
InChI:   InChI=1/C17H13F2N3O/c18-15-5-1-12(2-6-15)11-23-21-10-14-9-20-22-17(14)13-3-7-16(19)8-4-13/h1-10H,11H2,(H,20,22)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.307 g/mol  logS: -4.80762  SlogP: 4.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08129  Sterimol/B1: 2.42585  Sterimol/B2: 4.80915  Sterimol/B3: 5.47576
  Sterimol/B4: 6.0673  Sterimol/L: 15.5903 
 
 Surface and Volume Properties
  Accessible surface: 541.542  Positive charged surface: 281.526  Negative charged surface: 260.016  Volume: 284.75
  Hydrophobic surface: 421.261  Hydrophilic surface: 120.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.