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PUBCHEM-ZINC02169373

 MMsINC code: MMs02879665
Type: Neutral
Formula: C5H7BrN2O2
SMILES:   BrC1(CNC(=O)NC1=O)C
InChI:   InChI=1/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h2H2,1H3,(H2,7,8,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.82118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.027 g/mol  logS: -1.56122  SlogP: 0.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395233  Sterimol/B1: 2.18394  Sterimol/B2: 3.47592  Sterimol/B3: 4.16104
  Sterimol/B4: 4.84231  Sterimol/L: 9.20517 
 
 Surface and Volume Properties
  Accessible surface: 313.361  Positive charged surface: 152.303  Negative charged surface: 161.058  Volume: 141.375
  Hydrophobic surface: 79.9884  Hydrophilic surface: 233.3726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.