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CHEMBRIDGE-ZINC04754949

 MMsINC code: MMs00784521
Type: Neutral
Formula: C17H19N3O6
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OCC)=O)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C17H19N3O6/c1-3-26-16(22)14-12(9-5-4-6-10(7-9)20(24)25)13-11(8-17(14,2)23)18-19-15(13)21/h4-7,12,14,23H,3,8H2,1-2H3,(H2,18,19,21)/t12-,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=90.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.354 g/mol  logS: -3.19127  SlogP: 1.64177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189228  Sterimol/B1: 2.93948  Sterimol/B2: 3.81771  Sterimol/B3: 4.81767
  Sterimol/B4: 9.121  Sterimol/L: 12.9813 
 
 Surface and Volume Properties
  Accessible surface: 565.384  Positive charged surface: 339.665  Negative charged surface: 225.719  Volume: 313.625
  Hydrophobic surface: 283.059  Hydrophilic surface: 282.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00784522
CHEMBRIDGE-ZINC04754949