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ENAMINE-ZINC03471917

 MMsINC code: MMs01461636
Type: Neutral
Formula: C10H9N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)N
InChI:   InChI=1/C10H9N3O4/c11-8(14)9(15)13-12-5-6-1-3-7(4-2-6)10(16)17/h1-5H,(H2,11,14)(H,13,15)(H,16,17)/b12-5+

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Potential Energy
Epot(MMFF94)=69.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.199 g/mol  logS: -2.01821  SlogP: -0.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.00088e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 2.53305
  Sterimol/B4: 5.23658  Sterimol/L: 16.0048 
 
 Surface and Volume Properties
  Accessible surface: 434.983  Positive charged surface: 249.665  Negative charged surface: 185.318  Volume: 203
  Hydrophobic surface: 150.548  Hydrophilic surface: 284.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01461637
ENAMINE-ZINC03471917