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ENAMINE-ZINC03471917

 MMsINC code: MMs01461637
Type: Ionized
Formula: C10H8N3O4-
SMILES:   O=C([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)/p-1/b12-5+

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Potential Energy
Epot(MMFF94)=61.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.191 g/mol  logS: -2.27866  SlogP: -2.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26618e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09824  Sterimol/B3: 2.53157
  Sterimol/B4: 5.20076  Sterimol/L: 16.2126 
 
 Surface and Volume Properties
  Accessible surface: 438.975  Positive charged surface: 222.964  Negative charged surface: 216.01  Volume: 201.125
  Hydrophobic surface: 151.811  Hydrophilic surface: 287.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01461636
ENAMINE-ZINC03471917