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PUBCHEM-ZINC02065998

 MMsINC code: MMs02868487
Type: Neutral
Formula: C15H17N3O7
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(=C)C1C(OCCOC)=O
InChI:   InChI=1/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,12-13,19H,1,5-6H2,2H3,(H2,16,17,21)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=74.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.315 g/mol  logS: -2.81842  SlogP: 1.0693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128646  Sterimol/B1: 2.39104  Sterimol/B2: 4.18052  Sterimol/B3: 5.48323
  Sterimol/B4: 5.95795  Sterimol/L: 16.7494 
 
 Surface and Volume Properties
  Accessible surface: 581.235  Positive charged surface: 372.037  Negative charged surface: 209.199  Volume: 299.5
  Hydrophobic surface: 315.726  Hydrophilic surface: 265.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.