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PUBCHEM-ZINC06906606

 MMsINC code: MMs03897053
Type: Neutral
Formula: C9H11BrN2O
SMILES:   Brc1cccnc1NC(=O)C(C)C
InChI:   InChI=1/C9H11BrN2O/c1-6(2)9(13)12-8-7(10)4-3-5-11-8/h3-6H,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=33.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.14138  SlogP: 2.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440313  Sterimol/B1: 2.58606  Sterimol/B2: 2.90527  Sterimol/B3: 3.43314
  Sterimol/B4: 6.25454  Sterimol/L: 12.2706 
 
 Surface and Volume Properties
  Accessible surface: 405.517  Positive charged surface: 226.205  Negative charged surface: 179.312  Volume: 194.625
  Hydrophobic surface: 325.763  Hydrophilic surface: 79.754
 
 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.