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COMBIBLOCK-ZINC02382641

 MMsINC code: MMs01120280
Type: Neutral
Formula: C5H5BrN2O
SMILES:   Brc1ncn(C)c1C=O
InChI:   InChI=1/C5H5BrN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.012 g/mol  logS: -1.44379  SlogP: 1.3543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0382504  Sterimol/B1: 2.16159  Sterimol/B2: 2.51321  Sterimol/B3: 3.25444
  Sterimol/B4: 4.37759  Sterimol/L: 9.65537 
 
 Surface and Volume Properties
  Accessible surface: 309.113  Positive charged surface: 172.677  Negative charged surface: 136.436  Volume: 134.75
  Hydrophobic surface: 226.994  Hydrophilic surface: 82.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.