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ASINEX-ZINC00072648

 MMsINC code: MMs00069353
Type: Tautomer
Formula: C13H16N2O2
SMILES:   O(CC(O)Cn1ccnc1C)c1ccccc1
InChI:   InChI=1/C13H16N2O2/c1-11-14-7-8-15(11)9-12(16)10-17-13-5-3-2-4-6-13/h2-8,12,16H,9-10H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.51758  SlogP: 1.89782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825197  Sterimol/B1: 2.16347  Sterimol/B2: 3.81002  Sterimol/B3: 3.9087
  Sterimol/B4: 6.11391  Sterimol/L: 15.5447 
 
 Surface and Volume Properties
  Accessible surface: 475.552  Positive charged surface: 312.107  Negative charged surface: 163.445  Volume: 236
  Hydrophobic surface: 397.942  Hydrophilic surface: 77.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00069352
ASINEX-ZINC00072648