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ENAMINE-ZINC00075259

 MMsINC code: MMs01223178
Type: Neutral
Formula: C17H15N3O4
SMILES:   Oc1ccccc1-c1[nH]nc(O)c1C(C[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,21H,10H2,(H2,18,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.24166  SlogP: 2.8965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.302255  Sterimol/B1: 2.62485  Sterimol/B2: 4.37427  Sterimol/B3: 4.61017
  Sterimol/B4: 7.98399  Sterimol/L: 12.3717 
 
 Surface and Volume Properties
  Accessible surface: 514.434  Positive charged surface: 276.331  Negative charged surface: 238.103  Volume: 290.5
  Hydrophobic surface: 331.135  Hydrophilic surface: 183.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01223179
ENAMINE-ZINC00075259