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ASINEX-ZINC03060095

 MMsINC code: MMs00284790
Type: Neutral
Formula: C10H11BrN2O3
SMILES:   Brc1ccc(NC(=O)C(=O)NCCO)cc1
InChI:   InChI=1/C10H11BrN2O3/c11-7-1-3-8(4-2-7)13-10(16)9(15)12-5-6-14/h1-4,14H,5-6H2,(H,12,15)(H,13,16)

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Potential Energy
Epot(MMFF94)=56.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.113 g/mol  logS: -2.64739  SlogP: 0.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290039  Sterimol/B1: 2.34823  Sterimol/B2: 3.06194  Sterimol/B3: 3.6347
  Sterimol/B4: 4.59833  Sterimol/L: 16.1007 
 
 Surface and Volume Properties
  Accessible surface: 469.964  Positive charged surface: 254.269  Negative charged surface: 215.695  Volume: 221.25
  Hydrophobic surface: 324.331  Hydrophilic surface: 145.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.