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PUBCHEM-ZINC04208951

 MMsINC code: MMs03100069
Type: Neutral
Formula: C7H10BrN3O
SMILES:   Brc1cnc(OC)nc1N(C)C
InChI:   InChI=1/C7H10BrN3O/c1-11(2)6-5(8)4-9-7(10-6)12-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.081 g/mol  logS: -2.26892  SlogP: 1.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136635  Sterimol/B1: 2.35994  Sterimol/B2: 2.68165  Sterimol/B3: 4.79254
  Sterimol/B4: 5.95078  Sterimol/L: 10.8671 
 
 Surface and Volume Properties
  Accessible surface: 393.597  Positive charged surface: 293.629  Negative charged surface: 99.9684  Volume: 181.25
  Hydrophobic surface: 357.497  Hydrophilic surface: 36.1
 
 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.