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ASINEX-ZINC04595572

 MMsINC code: MMs00354545
Type: Neutral
Formula: C12H10Br2N4
SMILES:   Brc1ccc(cc1)/C(=N/Nc1ncc(Br)cn1)/C
InChI:   InChI=1/C12H10Br2N4/c1-8(9-2-4-10(13)5-3-9)17-18-12-15-6-11(14)7-16-12/h2-7H,1H3,(H,15,16,18)/b17-8-

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Potential Energy
Epot(MMFF94)=72.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.048 g/mol  logS: -4.99845  SlogP: 3.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360335  Sterimol/B1: 2.13839  Sterimol/B2: 2.61594  Sterimol/B3: 2.94751
  Sterimol/B4: 8.46197  Sterimol/L: 15.7329 
 
 Surface and Volume Properties
  Accessible surface: 524.403  Positive charged surface: 231.442  Negative charged surface: 292.961  Volume: 264.875
  Hydrophobic surface: 466.807  Hydrophilic surface: 57.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.