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IBS-ZINC02104560

 MMsINC code: MMs01785903
Type: Tautomer
Formula: C11H18N6
SMILES:   n1cnc2n(cnc2c1N)CCNCCCC
InChI:   InChI=1/C11H18N6/c1-2-3-4-13-5-6-17-8-16-9-10(12)14-7-15-11(9)17/h7-8,13H,2-6H2,1H3,(H2,12,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -2.20923  SlogP: 1.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434316  Sterimol/B1: 2.9492  Sterimol/B2: 3.60329  Sterimol/B3: 4.38294
  Sterimol/B4: 4.87692  Sterimol/L: 17.0112 
 
 Surface and Volume Properties
  Accessible surface: 497.28  Positive charged surface: 411.093  Negative charged surface: 86.1863  Volume: 236.5
  Hydrophobic surface: 299.809  Hydrophilic surface: 197.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01785902
IBS-ZINC02104560