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ENAMINE-ZINC03345057

 MMsINC code: MMs01385693
Type: Neutral
Formula: C9H14BrN3O2
SMILES:   BrC=1C(=O)N(C)C(=O)N(CCCC)C=1N
InChI:   InChI=1/C9H14BrN3O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h3-5,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=4.47729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.134 g/mol  logS: -2.45047  SlogP: 1.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846701  Sterimol/B1: 2.18871  Sterimol/B2: 3.45688  Sterimol/B3: 4.02532
  Sterimol/B4: 6.14179  Sterimol/L: 12.6237 
 
 Surface and Volume Properties
  Accessible surface: 433.7  Positive charged surface: 269.015  Negative charged surface: 164.685  Volume: 218.25
  Hydrophobic surface: 307.536  Hydrophilic surface: 126.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.