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PUBCHEM-ZINC03121593

 MMsINC code: MMs02996450
Type: Neutral
Formula: C7H11BrN2O3
SMILES:   BrC1(C)C(OCC)NC(=O)NC1=O
InChI:   InChI=1/C7H11BrN2O3/c1-3-13-5-7(2,8)4(11)9-6(12)10-5/h5H,3H2,1-2H3,(H2,9,10,11,12)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-17.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.08 g/mol  logS: -1.9118  SlogP: 0.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24882  Sterimol/B1: 2.73998  Sterimol/B2: 4.10504  Sterimol/B3: 4.70435
  Sterimol/B4: 5.0784  Sterimol/L: 10.5924 
 
 Surface and Volume Properties
  Accessible surface: 389.156  Positive charged surface: 207.206  Negative charged surface: 181.95  Volume: 185.375
  Hydrophobic surface: 145.384  Hydrophilic surface: 243.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.