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IBS-ZINC05177451

 MMsINC code: MMs01927571
Type: Neutral
Formula: C18H17FN6O3
SMILES:   Fc1ccccc1Nc1nc(Nc2ccc(OCC)cc2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C18H17FN6O3/c1-2-28-12-9-7-11(8-10-12)21-17-15(25(26)27)16(20)23-18(24-17)22-14-6-4-3-5-13(14)19/h3-10H,2H2,1H3,(H4,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=91.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.371 g/mol  logS: -5.93632  SlogP: 3.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226579  Sterimol/B1: 2.97218  Sterimol/B2: 2.97444  Sterimol/B3: 3.91236
  Sterimol/B4: 8.69031  Sterimol/L: 18.2781 
 
 Surface and Volume Properties
  Accessible surface: 635.58  Positive charged surface: 358.527  Negative charged surface: 277.053  Volume: 336.375
  Hydrophobic surface: 419.522  Hydrophilic surface: 216.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.