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IBS-ZINC02132931

 MMsINC code: MMs01793347
Type: Neutral
Formula: C13H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C)NCCCCCCN)C
InChI:   InChI=1/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -1.69096  SlogP: 1.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141966  Sterimol/B1: 1.969  Sterimol/B2: 2.32801  Sterimol/B3: 2.50858
  Sterimol/B4: 8.14129  Sterimol/L: 18.6858 
 
 Surface and Volume Properties
  Accessible surface: 571.811  Positive charged surface: 470.492  Negative charged surface: 101.319  Volume: 283.5
  Hydrophobic surface: 345.167  Hydrophilic surface: 226.644
 
 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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Ions/Tautomers related molecules


MMs01793348
IBS-ZINC02132931