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PUBCHEM-ZINC04677040

 MMsINC code: MMs03153287
Type: Ionized
Formula: C13H15N2O2+
SMILES:   Oc1cc(ccc1O)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C13H14N2O2/c16-12-4-3-10(6-13(12)17)7-15-9-11-2-1-5-14-8-11/h1-6,8,15-17H,7,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.275 g/mol  logS: -0.88685  SlogP: 1.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114265  Sterimol/B1: 2.73402  Sterimol/B2: 2.87349  Sterimol/B3: 4.63019
  Sterimol/B4: 5.07439  Sterimol/L: 14.4158 
 
 Surface and Volume Properties
  Accessible surface: 470.37  Positive charged surface: 328.386  Negative charged surface: 141.984  Volume: 230.875
  Hydrophobic surface: 335.799  Hydrophilic surface: 134.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03153286
PUBCHEM-ZINC04677040