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CHEMBLOCK-ZINC02537658

 MMsINC code: MMs00532834
Type: Neutral
Formula: C9H8F2N4O2
SMILES:   FC(F)Oc1ccc(cc1OC)-c1[nH]nnn1
InChI:   InChI=1/C9H8F2N4O2/c1-16-7-4-5(8-12-14-15-13-8)2-3-6(7)17-9(10)11/h2-4,9H,1H3,(H,12,13,14,15)

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Potential Energy
Epot(MMFF94)=62.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.185 g/mol  logS: -2.20575  SlogP: 1.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252448  Sterimol/B1: 2.39845  Sterimol/B2: 2.63351  Sterimol/B3: 2.643
  Sterimol/B4: 7.3381  Sterimol/L: 12.8998 
 
 Surface and Volume Properties
  Accessible surface: 411.432  Positive charged surface: 212.672  Negative charged surface: 163.821  Volume: 190.5
  Hydrophobic surface: 238.399  Hydrophilic surface: 173.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00532835
CHEMBLOCK-ZINC02537658