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CHEMBLOCK-ZINC01445534

 MMsINC code: MMs00528011
Type: Tautomer
Formula: C14H10FIN2O2
SMILES:   Ic1cc(ccc1O)\C=N/NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H10FIN2O2/c15-11-4-2-10(3-5-11)14(20)18-17-8-9-1-6-13(19)12(16)7-9/h1-8,19H,(H,18,20)/b17-8-

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Potential Energy
Epot(MMFF94)=117.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.148 g/mol  logS: -4.4627  SlogP: 2.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301192  Sterimol/B1: 2.45444  Sterimol/B2: 3.66136  Sterimol/B3: 3.98122
  Sterimol/B4: 5.28446  Sterimol/L: 15.8673 
 
 Surface and Volume Properties
  Accessible surface: 510.229  Positive charged surface: 217.405  Negative charged surface: 292.823  Volume: 265.5
  Hydrophobic surface: 382.587  Hydrophilic surface: 127.642
 
 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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Parent related molecule:


MMs00528010
CHEMBLOCK-ZINC01445534