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CHEMBRIDGE-ZINC01922332

 MMsINC code: MMs00700115
Type: Ionized
Formula: C18H16N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\NC(=O)CNC(=O)Cc1ccccc1
InChI:   InChI=1/C18H17N3O4/c22-16(10-13-4-2-1-3-5-13)19-12-17(23)21-20-11-14-6-8-15(9-7-14)18(24)25/h1-9,11H,10,12H2,(H,19,22)(H,21,23)(H,24,25)/p-1/b20-11+

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Potential Energy
Epot(MMFF94)=84.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.343 g/mol  logS: -4.00204  SlogP: -0.14093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189579  Sterimol/B1: 3.5336  Sterimol/B2: 3.63145  Sterimol/B3: 3.66534
  Sterimol/B4: 4.25816  Sterimol/L: 22.9332 
 
 Surface and Volume Properties
  Accessible surface: 635.247  Positive charged surface: 347.435  Negative charged surface: 287.811  Volume: 316.25
  Hydrophobic surface: 409.312  Hydrophilic surface: 225.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00700114
CHEMBRIDGE-ZINC01922332