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OTAVA-ZINC04641258

 MMsINC code: MMs02584995
Type: Tautomer
Formula: C18H17N3O5
SMILES:   O(C)c1ccc(cc1)C(C[N+](=O)[O-])C1C(=NNC1=O)c1ccccc1O
InChI:   InChI=1/C18H17N3O5/c1-26-12-8-6-11(7-9-12)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,16,22H,10H2,1H3,(H,20,23)/t14-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -4.12744  SlogP: 1.9114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.254282  Sterimol/B1: 3.5692  Sterimol/B2: 3.69928  Sterimol/B3: 4.97973
  Sterimol/B4: 8.41323  Sterimol/L: 13.5635 
 
 Surface and Volume Properties
  Accessible surface: 545.395  Positive charged surface: 317.726  Negative charged surface: 227.668  Volume: 310.375
  Hydrophobic surface: 351.699  Hydrophilic surface: 193.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02584994
OTAVA-ZINC04641258