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PUBCHEM-ZINC03870938

 MMsINC code: MMs03080065
Type: Neutral
Formula: C6H16N4O2
SMILES:   ON(N(CCNCC)CC)N=O
InChI:   InChI=1/C6H16N4O2/c1-3-7-5-6-9(4-2)10(12)8-11/h7,12H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.22 g/mol  logS: 0.00449  SlogP: 0.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796456  Sterimol/B1: 3.06315  Sterimol/B2: 3.15444  Sterimol/B3: 3.34828
  Sterimol/B4: 5.11562  Sterimol/L: 13.1927 
 
 Surface and Volume Properties
  Accessible surface: 402.998  Positive charged surface: 283.961  Negative charged surface: 119.037  Volume: 173.875
  Hydrophobic surface: 299.39  Hydrophilic surface: 103.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03080066
PUBCHEM-ZINC03870938