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CHEMBRIDGE-ZINC04032439

 MMsINC code: MMs00760213
Type: Tautomer
Formula: C13H21N5
SMILES:   [nH]1c2ncnc(N(CCCC)CCCC)c2nc1
InChI:   InChI=1/C13H21N5/c1-3-5-7-18(8-6-4-2)13-11-12(15-9-14-11)16-10-17-13/h9-10H,3-8H2,1-2H3,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -3.79901  SlogP: 2.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190877  Sterimol/B1: 3.91493  Sterimol/B2: 4.7698  Sterimol/B3: 5.4551
  Sterimol/B4: 6.57009  Sterimol/L: 13.1615 
 
 Surface and Volume Properties
  Accessible surface: 523.274  Positive charged surface: 428.722  Negative charged surface: 94.5522  Volume: 259.125
  Hydrophobic surface: 375.788  Hydrophilic surface: 147.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00760212
CHEMBRIDGE-ZINC04032439