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CHEMBRIDGE-ZINC04460740

 MMsINC code: MMs00769630
Type: Neutral
Formula: C18H15N3O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=C/1\C(=O)N(NC\1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H15N3O5/c1-10-6-7-13(8-11(10)2)20-18(24)14(17(23)19-20)9-12-4-3-5-15(16(12)22)21(25)26/h3-9,22H,1-2H3,(H,19,23)/b14-9-

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Potential Energy
Epot(MMFF94)=128.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -5.57374  SlogP: 2.37864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311542  Sterimol/B1: 2.38263  Sterimol/B2: 3.29196  Sterimol/B3: 3.72927
  Sterimol/B4: 7.91263  Sterimol/L: 16.8024 
 
 Surface and Volume Properties
  Accessible surface: 565.45  Positive charged surface: 288.3  Negative charged surface: 277.149  Volume: 309.5
  Hydrophobic surface: 367.331  Hydrophilic surface: 198.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.