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OTAVA-ZINC05511020

 MMsINC code: MMs02599007
Type: Ionized
Formula: C18H15N4O5-
SMILES:   Oc1ccc([N+](=O)[O-])cc1Nc1c2cc(N(C)C)ccc2ncc1C(=O)[O-]
InChI:   InChI=1/C18H16N4O5/c1-21(2)10-3-5-14-12(7-10)17(13(9-19-14)18(24)25)20-15-8-11(22(26)27)4-6-16(15)23/h3-9,23H,1-2H3,(H,19,20)(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.341 g/mol  logS: -4.17928  SlogP: 2.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108602  Sterimol/B1: 3.27548  Sterimol/B2: 4.30777  Sterimol/B3: 5.27857
  Sterimol/B4: 7.3636  Sterimol/L: 13.4522 
 
 Surface and Volume Properties
  Accessible surface: 553.183  Positive charged surface: 317.85  Negative charged surface: 232.151  Volume: 321.25
  Hydrophobic surface: 359.153  Hydrophilic surface: 194.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02599006
OTAVA-ZINC05511020