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PUBCHEM-ZINC01092006

 MMsINC code: MMs02767995
Type: Neutral
Formula: C12H10BrClN4O2
SMILES:   Brc1cn(nc1C(=O)N\N=C\c1cc(Cl)ccc1O)C
InChI:   InChI=1/C12H10BrClN4O2/c1-18-6-9(13)11(17-18)12(20)16-15-5-7-4-8(14)2-3-10(7)19/h2-6,19H,1H3,(H,16,20)/b15-5+

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Potential Energy
Epot(MMFF94)=79.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.595 g/mol  logS: -3.48385  SlogP: 2.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407901  Sterimol/B1: 2.05846  Sterimol/B2: 2.50422  Sterimol/B3: 2.94777
  Sterimol/B4: 7.21798  Sterimol/L: 16.6731 
 
 Surface and Volume Properties
  Accessible surface: 543.592  Positive charged surface: 277.241  Negative charged surface: 266.351  Volume: 271.375
  Hydrophobic surface: 402.731  Hydrophilic surface: 140.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.