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NIH-ZINC06498228

 MMsINC code: MMs02537535
Type: Ionized
Formula: C18H17N2O6-
SMILES:   O1C(=O)C(\C=N\C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])=C(OC1(C)C)O
InChI:   InChI=1/C18H18N2O6/c1-18(2)25-16(23)12(17(24)26-18)9-20-14(15(21)22)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19,23H,7H2,1-2H3,(H,21,22)/p-1/b20-9+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.342 g/mol  logS: -3.62712  SlogP: 0.97877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114742  Sterimol/B1: 3.86734  Sterimol/B2: 3.90684  Sterimol/B3: 4.26486
  Sterimol/B4: 8.01011  Sterimol/L: 14.0236 
 
 Surface and Volume Properties
  Accessible surface: 584.594  Positive charged surface: 340.686  Negative charged surface: 240.493  Volume: 319.375
  Hydrophobic surface: 329.927  Hydrophilic surface: 254.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02537534
NIH-ZINC06498228