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ENAMINE-ZINC03413920

 MMsINC code: MMs01427721
Type: Neutral
Formula: C13H16BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C13H16BrN3O2/c14-11-7-10(8-15-9-11)13(19)16-4-2-6-17-5-1-3-12(17)18/h7-9H,1-6H2,(H,16,19)

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Potential Energy
Epot(MMFF94)=31.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.194 g/mol  logS: -1.86414  SlogP: 1.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409218  Sterimol/B1: 3.26812  Sterimol/B2: 3.30329  Sterimol/B3: 4.08368
  Sterimol/B4: 4.58635  Sterimol/L: 17.8382 
 
 Surface and Volume Properties
  Accessible surface: 537.082  Positive charged surface: 333.828  Negative charged surface: 203.254  Volume: 272.25
  Hydrophobic surface: 439.408  Hydrophilic surface: 97.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.