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CHEMBLOCK-ZINC04571321

 MMsINC code: MMs00557321
Type: Neutral
Formula: C14H21FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCNCC2)cc1N(CC)CC
InChI:   InChI=1/C14H21FN4O2/c1-3-17(4-2)12-10-13(18-7-5-16-6-8-18)14(19(20)21)9-11(12)15/h9-10,16H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.346 g/mol  logS: -2.89511  SlogP: 1.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211044  Sterimol/B1: 2.46603  Sterimol/B2: 4.38689  Sterimol/B3: 5.60608
  Sterimol/B4: 5.916  Sterimol/L: 12.5082 
 
 Surface and Volume Properties
  Accessible surface: 510.651  Positive charged surface: 352.572  Negative charged surface: 158.08  Volume: 278
  Hydrophobic surface: 347.927  Hydrophilic surface: 162.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00557322
CHEMBLOCK-ZINC04571321