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NCID-ZINC04771527

 MMsINC code: MMs02402712
Type: Neutral
Formula: C4H4FN3O
SMILES:   Fc1[nH]cnc1C(=O)N
InChI:   InChI=1/C4H4FN3O/c5-3-2(4(6)9)7-1-8-3/h1H,(H2,6,9)(H,7,8)

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Potential Energy
Epot(MMFF94)=9.54332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.094 g/mol  logS: -1.00038  SlogP: -0.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24611e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09901  Sterimol/B3: 2.32638
  Sterimol/B4: 4.90636  Sterimol/L: 9.01718 
 
 Surface and Volume Properties
  Accessible surface: 271.961  Positive charged surface: 166.281  Negative charged surface: 105.68  Volume: 102.125
  Hydrophobic surface: 120.696  Hydrophilic surface: 151.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.