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MAYBRIDGE-ZINC04344602

 MMsINC code: MMs02169893
Type: Neutral
Formula: C12H12FN5
SMILES:   Fc1ccc(N=Nc2c(n[nH]c2N)C2CC2)cc1
InChI:   InChI=1/C12H12FN5/c13-8-3-5-9(6-4-8)15-17-11-10(7-1-2-7)16-18-12(11)14/h3-7H,1-2H2,(H3,14,16,18)/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.261 g/mol  logS: -2.65573  SlogP: 3.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231966  Sterimol/B1: 2.66714  Sterimol/B2: 3.0998  Sterimol/B3: 4.53522
  Sterimol/B4: 5.3365  Sterimol/L: 13.8419 
 
 Surface and Volume Properties
  Accessible surface: 466.254  Positive charged surface: 265.103  Negative charged surface: 201.15  Volume: 227
  Hydrophobic surface: 320.92  Hydrophilic surface: 145.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.