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CHEMBRIDGE-ZINC04996151

 MMsINC code: MMs00823819
Type: Neutral
Formula: C16H13N3O6
SMILES:   O(\N=C/c1cc([N+](=O)[O-])ccc1)CC(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C16H13N3O6/c20-15(18-14-7-2-1-6-13(14)16(21)22)10-25-17-9-11-4-3-5-12(8-11)19(23)24/h1-9H,10H2,(H,18,20)(H,21,22)/b17-9-

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Potential Energy
Epot(MMFF94)=135.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.295 g/mol  logS: -4.3746  SlogP: 2.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266401  Sterimol/B1: 2.64665  Sterimol/B2: 2.98584  Sterimol/B3: 3.26094
  Sterimol/B4: 6.80745  Sterimol/L: 17.4354 
 
 Surface and Volume Properties
  Accessible surface: 574.458  Positive charged surface: 308.135  Negative charged surface: 266.323  Volume: 293.625
  Hydrophobic surface: 339.513  Hydrophilic surface: 234.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00823820
CHEMBRIDGE-ZINC04996151