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PUBCHEM-ZINC01001983

 MMsINC code: MMs02753863
Type: Neutral
Formula: C13H15N3O3
SMILES:   O(C)c1cc(NC(=O)c2nn(cc2)C)cc(OC)c1
InChI:   InChI=1/C13H15N3O3/c1-16-5-4-12(15-16)13(17)14-9-6-10(18-2)8-11(7-9)19-3/h4-8H,1-3H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -1.9386  SlogP: 2.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021847  Sterimol/B1: 2.52393  Sterimol/B2: 3.47379  Sterimol/B3: 3.48417
  Sterimol/B4: 5.98292  Sterimol/L: 15.394 
 
 Surface and Volume Properties
  Accessible surface: 506.176  Positive charged surface: 378.472  Negative charged surface: 127.704  Volume: 246
  Hydrophobic surface: 398.26  Hydrophilic surface: 107.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.