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PUBCHEM-ZINC02548104

 MMsINC code: MMs02899039
Type: Neutral
Formula: C17H24BrN5
SMILES:   Brc1cc2c(ncnc2NCCCCN2CCN(CC2)C)cc1
InChI:   InChI=1/C17H24BrN5/c1-22-8-10-23(11-9-22)7-3-2-6-19-17-15-12-14(18)4-5-16(15)20-13-21-17/h4-5,12-13H,2-3,6-11H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.318 g/mol  logS: -3.68069  SlogP: 2.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019409  Sterimol/B1: 2.9383  Sterimol/B2: 3.37791  Sterimol/B3: 4.59447
  Sterimol/B4: 6.45573  Sterimol/L: 19.9094 
 
 Surface and Volume Properties
  Accessible surface: 638.653  Positive charged surface: 460.633  Negative charged surface: 172.336  Volume: 338.875
  Hydrophobic surface: 549.46  Hydrophilic surface: 89.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02899040
PUBCHEM-ZINC02548104