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IBS-ZINC04598841

 MMsINC code: MMs01887182
Type: Neutral
Formula: C19H17N5O5
SMILES:   O(C)c1ccc(cc1Cn1ncc([N+](=O)[O-])c1)\C=N\Nc1ccccc1C(O)=O
InChI:   InChI=1/C19H17N5O5/c1-29-18-7-6-13(8-14(18)11-23-12-15(10-21-23)24(27)28)9-20-22-17-5-3-2-4-16(17)19(25)26/h2-10,12,22H,11H2,1H3,(H,25,26)/b20-9+

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Potential Energy
Epot(MMFF94)=112.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -3.91487  SlogP: 3.2588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523777  Sterimol/B1: 2.02696  Sterimol/B2: 3.4531  Sterimol/B3: 4.73397
  Sterimol/B4: 9.92088  Sterimol/L: 17.9949 
 
 Surface and Volume Properties
  Accessible surface: 670.094  Positive charged surface: 405.625  Negative charged surface: 264.469  Volume: 352.375
  Hydrophobic surface: 430.994  Hydrophilic surface: 239.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01887183
IBS-ZINC04598841