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SPECS-ZINC02066798

 MMsINC code: MMs03935532
Type: Neutral
Formula: C19H17N5O5
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]ncc1\C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H17N5O5/c1-28-13-7-8-15(17(9-13)29-2)18-12(10-20-22-18)11-21-23-19(25)14-5-3-4-6-16(14)24(26)27/h3-11H,1-2H3,(H,20,22)(H,23,25)/b21-11-

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Potential Energy
Epot(MMFF94)=181.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -5.26036  SlogP: 2.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579367  Sterimol/B1: 3.70255  Sterimol/B2: 4.56559  Sterimol/B3: 4.88534
  Sterimol/B4: 4.95119  Sterimol/L: 18.9936 
 
 Surface and Volume Properties
  Accessible surface: 644.866  Positive charged surface: 391.33  Negative charged surface: 253.536  Volume: 349.75
  Hydrophobic surface: 436.874  Hydrophilic surface: 207.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.