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CHEMSTAR-ZINC02795204

 MMsINC code: MMs01082381
Type: Neutral
Formula: C15H10FN3O2
SMILES:   Fc1cc(ccc1C(=O)N\N=C\c1ccc(O)cc1)C#N
InChI:   InChI=1/C15H10FN3O2/c16-14-7-11(8-17)3-6-13(14)15(21)19-18-9-10-1-4-12(20)5-2-10/h1-7,9,20H,(H,19,21)/b18-9+

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Potential Energy
Epot(MMFF94)=80.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.262 g/mol  logS: -3.82211  SlogP: 2.16688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00106445  Sterimol/B1: 2.13048  Sterimol/B2: 2.18773  Sterimol/B3: 2.5238
  Sterimol/B4: 5.65401  Sterimol/L: 18.9748 
 
 Surface and Volume Properties
  Accessible surface: 514.573  Positive charged surface: 267.477  Negative charged surface: 247.096  Volume: 254.375
  Hydrophobic surface: 314.265  Hydrophilic surface: 200.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.