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NCID-ZINC01696530

 MMsINC code: MMs02327264
Type: Neutral
Formula: C7H9FN4O
SMILES:   Fc1ncnc(N)c1\N=C\OCC
InChI:   InChI=1/C7H9FN4O/c1-2-13-4-12-5-6(8)10-3-11-7(5)9/h3-4H,2H2,1H3,(H2,9,10,11)/b12-4+

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Potential Energy
Epot(MMFF94)=26.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.174 g/mol  logS: -1.68207  SlogP: 0.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405035  Sterimol/B1: 2.6348  Sterimol/B2: 2.86589  Sterimol/B3: 4.15751
  Sterimol/B4: 4.20333  Sterimol/L: 13.2508 
 
 Surface and Volume Properties
  Accessible surface: 382.909  Positive charged surface: 262.738  Negative charged surface: 120.171  Volume: 163.625
  Hydrophobic surface: 181.715  Hydrophilic surface: 201.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.