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PUBCHEM-ZINC03631038

 MMsINC code: MMs03027486
Type: Neutral
Formula: C13H15N3O2
SMILES:   Oc1cc(ccc1O)CCNc1cnccc1N
InChI:   InChI=1/C13H15N3O2/c14-10-4-5-15-8-11(10)16-6-3-9-1-2-12(17)13(18)7-9/h1-2,4-5,7-8,16-18H,3,6H2,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -0.74955  SlogP: 1.72957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749176  Sterimol/B1: 2.47562  Sterimol/B2: 3.46847  Sterimol/B3: 4.4441
  Sterimol/B4: 5.29971  Sterimol/L: 15.5585 
 
 Surface and Volume Properties
  Accessible surface: 480.63  Positive charged surface: 342.326  Negative charged surface: 138.304  Volume: 235.875
  Hydrophobic surface: 300.537  Hydrophilic surface: 180.093
 
 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: no related molecules available.