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ENAMINE-ZINC03258159

 MMsINC code: MMs01334900
Type: Neutral
Formula: C12H15BrN2O2
SMILES:   Brc1cc(cnc1)C(OC1CCCN(C1)C)=O
InChI:   InChI=1/C12H15BrN2O2/c1-15-4-2-3-11(8-15)17-12(16)9-5-10(13)7-14-6-9/h5-7,11H,2-4,8H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.168 g/mol  logS: -2.04913  SlogP: 2.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717059  Sterimol/B1: 2.38142  Sterimol/B2: 2.73582  Sterimol/B3: 3.7386
  Sterimol/B4: 6.05286  Sterimol/L: 14.9711 
 
 Surface and Volume Properties
  Accessible surface: 490.933  Positive charged surface: 330.958  Negative charged surface: 159.975  Volume: 248.375
  Hydrophobic surface: 441.896  Hydrophilic surface: 49.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01334901
ENAMINE-ZINC03258159