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IBS-ZINC05577375

 MMsINC code: MMs01957079
Type: Neutral
Formula: C17H13FN4O4
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H13FN4O4/c18-14-4-2-1-3-13(14)17-20-16(26-21-17)10-9-15(23)19-11-5-7-12(8-6-11)22(24)25/h1-8H,9-10H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=95.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.313 g/mol  logS: -6.18232  SlogP: 3.35517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303808  Sterimol/B1: 2.36901  Sterimol/B2: 2.47661  Sterimol/B3: 4.46708
  Sterimol/B4: 5.28013  Sterimol/L: 21.0875 
 
 Surface and Volume Properties
  Accessible surface: 596.509  Positive charged surface: 292.888  Negative charged surface: 303.621  Volume: 301.5
  Hydrophobic surface: 428.016  Hydrophilic surface: 168.493
 
 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.