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PUBCHEM-ZINC06399491

 MMsINC code: MMs03707261
Type: Neutral
Formula: C13H22N4O2
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N1CCCCC1
InChI:   InChI=1/C13H22N4O2/c1-2-3-9-17-11(14)10(12(18)15-13(17)19)16-7-5-4-6-8-16/h2-9,14H2,1H3,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -2.11497  SlogP: 0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960156  Sterimol/B1: 2.40953  Sterimol/B2: 2.68448  Sterimol/B3: 4.50496
  Sterimol/B4: 6.10476  Sterimol/L: 15.3868 
 
 Surface and Volume Properties
  Accessible surface: 494.773  Positive charged surface: 382.302  Negative charged surface: 112.471  Volume: 265.125
  Hydrophobic surface: 324.854  Hydrophilic surface: 169.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.