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PUBCHEM-ZINC02548400

 MMsINC code: MMs02899216
Type: Neutral
Formula: C13H15N3O3
SMILES:   OC(=O)c1cc2ncnc(NCCCCO)c2cc1
InChI:   InChI=1/C13H15N3O3/c17-6-2-1-5-14-12-10-4-3-9(13(18)19)7-11(10)15-8-16-12/h3-4,7-8,17H,1-2,5-6H2,(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)=31.675 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: 0.0112643  Sterimol/B1: 2.37414  Sterimol/B2: 2.37636  Sterimol/B3: 2.74393
  Sterimol/B4: 7.04763  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 494.926  Positive charged surface: 345.726  Negative charged surface: 143.665  Volume: 242.375
  Hydrophobic surface: 265.842  Hydrophilic surface: 229.084
 
 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


MMs02899217
PUBCHEM-ZINC02548400