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PUBCHEM-ZINC05687112

 MMsINC code: MMs03348448
Type: Neutral
Formula: C10H9FN4O
SMILES:   Fc1ccc(N=Nc2c([nH]nc2O)C)cc1
InChI:   InChI=1/C10H9FN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=46.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.207 g/mol  logS: -2.2714  SlogP: 2.97822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00883618  Sterimol/B1: 2.11215  Sterimol/B2: 2.15827  Sterimol/B3: 2.49565
  Sterimol/B4: 6.49757  Sterimol/L: 13.3764 
 
 Surface and Volume Properties
  Accessible surface: 419.117  Positive charged surface: 231.244  Negative charged surface: 187.873  Volume: 192.25
  Hydrophobic surface: 292.848  Hydrophilic surface: 126.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03348449
PUBCHEM-ZINC05687112