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NCID-ZINC01574355

 MMsINC code: MMs02233543
Type: Neutral
Formula: C4H5FN4
SMILES:   Fc1cnc(nc1N)N
InChI:   InChI=1/C4H5FN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.11 g/mol  logS: -0.93748  SlogP: -0.2199  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.87335e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09813  Sterimol/B3: 2.55933
  Sterimol/B4: 5.3334  Sterimol/L: 8.93167 
 
 Surface and Volume Properties
  Accessible surface: 274.777  Positive charged surface: 196.762  Negative charged surface: 78.0144  Volume: 104.875
  Hydrophobic surface: 91.6847  Hydrophilic surface: 183.0923
 
 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.