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PUBCHEM-ZINC02548152

 MMsINC code: MMs02899075
Type: Neutral
Formula: C15H19N3O2
SMILES:   OC(=O)c1c2c(ncnc2NCCCCCC)ccc1
InChI:   InChI=1/C15H19N3O2/c1-2-3-4-5-9-16-14-13-11(15(19)20)7-6-8-12(13)17-10-18-14/h6-8,10H,2-5,9H2,1H3,(H,19,20)(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -4.28618  SlogP: 3.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196721  Sterimol/B1: 2.78799  Sterimol/B2: 2.90362  Sterimol/B3: 3.80384
  Sterimol/B4: 6.02344  Sterimol/L: 17.1932 
 
 Surface and Volume Properties
  Accessible surface: 530.037  Positive charged surface: 367.777  Negative charged surface: 156.876  Volume: 269.625
  Hydrophobic surface: 356.881  Hydrophilic surface: 173.156
 
 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


MMs02899076
PUBCHEM-ZINC02548152