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ASINEX-ZINC04854690

 MMsINC code: MMs00383579
Type: Neutral
Formula: C14H13N3O4
SMILES:   O=C1NC(=O)NC(\C=C\c2ccc(cc2)CC)=C1[N+](=O)[O-]
InChI:   InChI=1/C14H13N3O4/c1-2-9-3-5-10(6-4-9)7-8-11-12(17(20)21)13(18)16-14(19)15-11/h3-8H,2H2,1H3,(H2,15,16,18,19)/b8-7+

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Potential Energy
Epot(MMFF94)=51.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -4.80097  SlogP: 1.58987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178447  Sterimol/B1: 2.06002  Sterimol/B2: 3.47031  Sterimol/B3: 4.78923
  Sterimol/B4: 4.80069  Sterimol/L: 16.0336 
 
 Surface and Volume Properties
  Accessible surface: 507.622  Positive charged surface: 253.71  Negative charged surface: 253.912  Volume: 251.75
  Hydrophobic surface: 262.813  Hydrophilic surface: 244.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.