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PUBCHEM-ZINC01292926

 MMsINC code: MMs02795825
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)c1c2c(ncnc2NCC(C)C)ccc1
InChI:   InChI=1/C13H15N3O2/c1-8(2)6-14-12-11-9(13(17)18)4-3-5-10(11)15-7-16-12/h3-5,7-8H,6H2,1-2H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.94229  SlogP: 2.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538001  Sterimol/B1: 2.82174  Sterimol/B2: 3.67467  Sterimol/B3: 4.83019
  Sterimol/B4: 4.949  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 445.722  Positive charged surface: 289.354  Negative charged surface: 151.641  Volume: 233.875
  Hydrophobic surface: 266.766  Hydrophilic surface: 178.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02795826
PUBCHEM-ZINC01292926