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ENAMINE-ZINC03268078

 MMsINC code: MMs01340729
Type: Neutral
Formula: C7H10BrN3O2
SMILES:   BrC=1C(=O)NC(=O)N(CCC)C=1N
InChI:   InChI=1/C7H10BrN3O2/c1-2-3-11-5(9)4(8)6(12)10-7(11)13/h2-3,9H2,1H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-3.23896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.08 g/mol  logS: -2.04124  SlogP: 0.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774285  Sterimol/B1: 2.44626  Sterimol/B2: 3.05831  Sterimol/B3: 4.15875
  Sterimol/B4: 4.54629  Sterimol/L: 11.3764 
 
 Surface and Volume Properties
  Accessible surface: 380.621  Positive charged surface: 200.264  Negative charged surface: 180.358  Volume: 180.625
  Hydrophobic surface: 202.633  Hydrophilic surface: 177.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.