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CHEMDIV-ZINC02488748

 MMsINC code: MMs00881144
Type: Neutral
Formula: C13H19BrN4
SMILES:   Brc1cnc(nc1N1CCCCC1)N1CCCC1
InChI:   InChI=1/C13H19BrN4/c14-11-10-15-13(18-8-4-5-9-18)16-12(11)17-6-2-1-3-7-17/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.227 g/mol  logS: -3.45248  SlogP: 2.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096586  Sterimol/B1: 2.95451  Sterimol/B2: 3.10098  Sterimol/B3: 4.06896
  Sterimol/B4: 6.60803  Sterimol/L: 13.9795 
 
 Surface and Volume Properties
  Accessible surface: 500.901  Positive charged surface: 369.196  Negative charged surface: 131.704  Volume: 266.5
  Hydrophobic surface: 459.475  Hydrophilic surface: 41.426
 
 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.