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ASINEX-ZINC00779744

 MMsINC code: MMs00159514
Type: Neutral
Formula: C10H8Br2N4O
SMILES:   Brc1c2N(C)C(=O)N(c2c(Br)c2[nH]cnc12)C
InChI:   InChI=1/C10H8Br2N4O/c1-15-8-4(11)6-7(14-3-13-6)5(12)9(8)16(2)10(15)17/h3H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.009 g/mol  logS: -3.99505  SlogP: 3.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196198  Sterimol/B1: 2.51251  Sterimol/B2: 2.51298  Sterimol/B3: 2.64021
  Sterimol/B4: 8.23089  Sterimol/L: 12.0542 
 
 Surface and Volume Properties
  Accessible surface: 432.98  Positive charged surface: 243.523  Negative charged surface: 189.458  Volume: 237
  Hydrophobic surface: 352.785  Hydrophilic surface: 80.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.