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ASINEX-ZINC00140140

 MMsINC code: MMs00081568
Type: Neutral
Formula: C12H14BrN3
SMILES:   Brc1cc2c(ncnc2N(CC)CC)cc1
InChI:   InChI=1/C12H14BrN3/c1-3-16(4-2)12-10-7-9(13)5-6-11(10)14-8-15-12/h5-8H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.169 g/mol  logS: -4.1179  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274288  Sterimol/B1: 2.30474  Sterimol/B2: 4.88844  Sterimol/B3: 5.98911
  Sterimol/B4: 6.17781  Sterimol/L: 11.3438 
 
 Surface and Volume Properties
  Accessible surface: 453.933  Positive charged surface: 260.699  Negative charged surface: 191.823  Volume: 240.125
  Hydrophobic surface: 343.377  Hydrophilic surface: 110.556
 
 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.