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IBS-ZINC05529156

 MMsINC code: MMs01954983
Type: Neutral
Formula: C19H17N3O5
SMILES:   O1c2cc(ccc2OC1)CNC=1c2c(N(CC)C(=O)C=1[N+](=O)[O-])cccc2
InChI:   InChI=1/C19H17N3O5/c1-2-21-14-6-4-3-5-13(14)17(18(19(21)23)22(24)25)20-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,20H,2,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=123.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.81816  SlogP: 2.7833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288256  Sterimol/B1: 2.06517  Sterimol/B2: 4.14697  Sterimol/B3: 4.9945
  Sterimol/B4: 6.41463  Sterimol/L: 17.7301 
 
 Surface and Volume Properties
  Accessible surface: 582.742  Positive charged surface: 346.391  Negative charged surface: 236.351  Volume: 327.5
  Hydrophobic surface: 390.087  Hydrophilic surface: 192.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.