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PUBCHEM-ZINC02548268

 MMsINC code: MMs02899137
Type: Neutral
Formula: C13H15N3O3
SMILES:   OC(=O)c1c2c(ncnc2NCCCCO)ccc1
InChI:   InChI=1/C13H15N3O3/c17-7-2-1-6-14-12-11-9(13(18)19)4-3-5-10(11)15-8-16-12/h3-5,8,17H,1-2,6-7H2,(H,18,19)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.41254  SlogP: 1.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229347  Sterimol/B1: 2.76126  Sterimol/B2: 2.9314  Sterimol/B3: 3.34849
  Sterimol/B4: 6.44812  Sterimol/L: 15.6264 
 
 Surface and Volume Properties
  Accessible surface: 484.425  Positive charged surface: 330.694  Negative charged surface: 148.603  Volume: 240.5
  Hydrophobic surface: 286.271  Hydrophilic surface: 198.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02899138
PUBCHEM-ZINC02548268