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PUBCHEM-ZINC05894946

 MMsINC code: MMs03433191
Type: Neutral
Formula: C13H13N3O2
SMILES:   OC(=O)c1cc(C)c(Nc2ncc(N)cc2)cc1
InChI:   InChI=1/C13H13N3O2/c1-8-6-9(13(17)18)2-4-11(8)16-12-5-3-10(14)7-15-12/h2-7H,14H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.90907  SlogP: 2.41402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192108  Sterimol/B1: 2.02554  Sterimol/B2: 2.21115  Sterimol/B3: 2.95195
  Sterimol/B4: 7.37319  Sterimol/L: 14.5276 
 
 Surface and Volume Properties
  Accessible surface: 464.748  Positive charged surface: 301.44  Negative charged surface: 163.307  Volume: 228.125
  Hydrophobic surface: 285.239  Hydrophilic surface: 179.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03433192
PUBCHEM-ZINC05894946