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IFLAB-ZINC00143698

 MMsINC code: MMs01975203
Type: Neutral
Formula: C12H14BrN3
SMILES:   Brc1cc2c(ncnc2NC(C)(C)C)cc1
InChI:   InChI=1/C12H14BrN3/c1-12(2,3)16-11-9-6-8(13)4-5-10(9)14-7-15-11/h4-7H,1-3H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.169 g/mol  logS: -4.31416  SlogP: 3.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862999  Sterimol/B1: 2.37479  Sterimol/B2: 4.53252  Sterimol/B3: 4.87444
  Sterimol/B4: 6.1081  Sterimol/L: 12.4121 
 
 Surface and Volume Properties
  Accessible surface: 452.753  Positive charged surface: 238.695  Negative charged surface: 208.522  Volume: 238
  Hydrophobic surface: 340.589  Hydrophilic surface: 112.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.