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PUBCHEM-ZINC06904636

 MMsINC code: MMs03895398
Type: Neutral
Formula: C10H20N4
SMILES:   N1CC(N=NC2CCCNC2)CCC1
InChI:   InChI=1/C10H20N4/c1-3-9(7-11-5-1)13-14-10-4-2-6-12-8-10/h9-12H,1-8H2/b14-13+/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.298 g/mol  logS: -0.2686  SlogP: 0.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452217  Sterimol/B1: 2.64392  Sterimol/B2: 2.6947  Sterimol/B3: 3.14068
  Sterimol/B4: 4.75978  Sterimol/L: 14.2326 
 
 Surface and Volume Properties
  Accessible surface: 448.459  Positive charged surface: 394.511  Negative charged surface: 53.9483  Volume: 206.625
  Hydrophobic surface: 376.241  Hydrophilic surface: 72.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03895399
PUBCHEM-ZINC06904636