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CHEMBRIDGE-ZINC00313256

 MMsINC code: MMs00606934
Type: Neutral
Formula: C16H16BrN3
SMILES:   Brc1ccc(-n2c(c3c(c2C)c(nnc3C)C)C)cc1
InChI:   InChI=1/C16H16BrN3/c1-9-15-11(3)20(14-7-5-13(17)6-8-14)12(4)16(15)10(2)19-18-9/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.229 g/mol  logS: -4.50248  SlogP: 4.41668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869328  Sterimol/B1: 1.969  Sterimol/B2: 3.15164  Sterimol/B3: 3.56129
  Sterimol/B4: 7.72086  Sterimol/L: 14.523 
 
 Surface and Volume Properties
  Accessible surface: 513.973  Positive charged surface: 243.415  Negative charged surface: 260.072  Volume: 287.375
  Hydrophobic surface: 468.458  Hydrophilic surface: 45.515
 
 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.