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ENAMINE-ZINC03474342

 MMsINC code: MMs01462770
Type: Neutral
Formula: C12H11N3O4
SMILES:   O(C(=O)c1ccc(cc1)C#N)CC(=O)NC(=O)NC
InChI:   InChI=1/C12H11N3O4/c1-14-12(18)15-10(16)7-19-11(17)9-4-2-8(6-13)3-5-9/h2-5H,7H2,1H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=35.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -2.51864  SlogP: 0.170684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00520458  Sterimol/B1: 2.3754  Sterimol/B2: 2.37559  Sterimol/B3: 3.23491
  Sterimol/B4: 4.95206  Sterimol/L: 18.6776 
 
 Surface and Volume Properties
  Accessible surface: 500.542  Positive charged surface: 314.254  Negative charged surface: 186.288  Volume: 235.5
  Hydrophobic surface: 271.055  Hydrophilic surface: 229.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.