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CHEMBLOCK-ZINC04761086

 MMsINC code: MMs00577632
Type: Neutral
Formula: C14H16FN5O
SMILES:   Fc1cc2nc(C(=O)N)c(nc2cc1N1CCCCC1)N
InChI:   InChI=1/C14H16FN5O/c15-8-6-9-10(19-13(16)12(18-9)14(17)21)7-11(8)20-4-2-1-3-5-20/h6-7H,1-5H2,(H2,16,19)(H2,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.314 g/mol  logS: -2.0978  SlogP: 1.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560595  Sterimol/B1: 3.59171  Sterimol/B2: 3.65931  Sterimol/B3: 4.19631
  Sterimol/B4: 5.02372  Sterimol/L: 15.7147 
 
 Surface and Volume Properties
  Accessible surface: 493.991  Positive charged surface: 354.221  Negative charged surface: 139.77  Volume: 258.125
  Hydrophobic surface: 279.545  Hydrophilic surface: 214.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.