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PUBCHEM-ZINC06292649

 MMsINC code: MMs03660109
Type: Neutral
Formula: C11H13N3O3
SMILES:   O(C)c1cc(ccc1)/C(=N/NC(=O)C(=O)N)/C
InChI:   InChI=1/C11H13N3O3/c1-7(13-14-11(16)10(12)15)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H2,12,15)(H,14,16)/b13-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -2.40535  SlogP: 0.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517838  Sterimol/B1: 2.12072  Sterimol/B2: 2.78033  Sterimol/B3: 3.09152
  Sterimol/B4: 7.34991  Sterimol/L: 14.387 
 
 Surface and Volume Properties
  Accessible surface: 456.79  Positive charged surface: 296.83  Negative charged surface: 159.96  Volume: 218.25
  Hydrophobic surface: 273.653  Hydrophilic surface: 183.137
 
 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.