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NCID-ZINC01606757

 MMsINC code: MMs02258623
Type: Neutral
Formula: C5H6FN3O
SMILES:   FC1=CNC(=O)N=C1NC
InChI:   InChI=1/C5H6FN3O/c1-7-4-3(6)2-8-5(10)9-4/h2H,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.121 g/mol  logS: -0.89706  SlogP: 0.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218839  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 3.97057
  Sterimol/B4: 4.42081  Sterimol/L: 9.66192 
 
 Surface and Volume Properties
  Accessible surface: 296.917  Positive charged surface: 192.763  Negative charged surface: 104.154  Volume: 120.375
  Hydrophobic surface: 176.397  Hydrophilic surface: 120.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.