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PUBCHEM-ZINC05680188

 MMsINC code: MMs03345605
Type: Ionized
Formula: C12H12N3O4-
SMILES:   O=C(N\N=C(\CCC(=O)[O-])/c1ccccc1)C(=O)N
InChI:   InChI=1/C12H13N3O4/c13-11(18)12(19)15-14-9(6-7-10(16)17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,18)(H,15,19)(H,16,17)/p-1/b14-9+

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Potential Energy
Epot(MMFF94)=62.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.245 g/mol  logS: -2.36774  SlogP: -1.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387259  Sterimol/B1: 2.81432  Sterimol/B2: 3.12653  Sterimol/B3: 3.44401
  Sterimol/B4: 7.76618  Sterimol/L: 14.4629 
 
 Surface and Volume Properties
  Accessible surface: 485.801  Positive charged surface: 250.708  Negative charged surface: 235.093  Volume: 235.375
  Hydrophobic surface: 222.206  Hydrophilic surface: 263.595
 
 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:


MMs03345604
PUBCHEM-ZINC05680188