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PUBCHEM-ZINC01293144

 MMsINC code: MMs02796031
Type: Ionized
Formula: C13H14N3O2-
SMILES:   O=C([O-])c1cc2ncnc(NC(C)(C)C)c2cc1
InChI:   InChI=1/C13H15N3O2/c1-13(2,3)16-11-9-5-4-8(12(17)18)6-10(9)14-7-15-11/h4-7H,1-3H3,(H,17,18)(H,14,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.274 g/mol  logS: -3.45362  SlogP: 1.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684236  Sterimol/B1: 2.51118  Sterimol/B2: 4.5832  Sterimol/B3: 4.62009
  Sterimol/B4: 4.65494  Sterimol/L: 13.8859 
 
 Surface and Volume Properties
  Accessible surface: 453.161  Positive charged surface: 269.199  Negative charged surface: 178.685  Volume: 236.375
  Hydrophobic surface: 254.754  Hydrophilic surface: 198.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02796030
PUBCHEM-ZINC01293144