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ASINEX-ZINC00291092

 MMsINC code: MMs00110625
Type: Tautomer
Formula: C13H12N2O5
SMILES:   O=C1/C(=C(\O)/C)/C(N(C)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-3-5-9(6-4-8)15(19)20/h3-6,11,16H,1-2H3/b10-7+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=75.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -2.89229  SlogP: 1.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196134  Sterimol/B1: 2.49005  Sterimol/B2: 3.08805  Sterimol/B3: 4.20743
  Sterimol/B4: 7.94426  Sterimol/L: 12.3824 
 
 Surface and Volume Properties
  Accessible surface: 459.074  Positive charged surface: 245.13  Negative charged surface: 213.944  Volume: 239.25
  Hydrophobic surface: 267.85  Hydrophilic surface: 191.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00110623
ASINEX-ZINC00291092