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PUBCHEM-ZINC03129094

 MMsINC code: MMs02998078
Type: Neutral
Formula: C9H13FN4
SMILES:   Fc1nc(N2CCCCC2)cc(n1)N
InChI:   InChI=1/C9H13FN4/c10-9-12-7(11)6-8(13-9)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.229 g/mol  logS: -2.20942  SlogP: 1.1882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0624504  Sterimol/B1: 2.82161  Sterimol/B2: 3.14963  Sterimol/B3: 3.30504
  Sterimol/B4: 5.29257  Sterimol/L: 12.1677 
 
 Surface and Volume Properties
  Accessible surface: 385.263  Positive charged surface: 279.283  Negative charged surface: 105.98  Volume: 180.5
  Hydrophobic surface: 252.744  Hydrophilic surface: 132.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.