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IBS-ZINC02273676

 MMsINC code: MMs01821076
Type: Neutral
Formula: C7H15N3O2
SMILES:   O1CCN(CC1)CCNC(=O)N
InChI:   InChI=1/C7H15N3O2/c8-7(11)9-1-2-10-3-5-12-6-4-10/h1-6H2,(H3,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.80033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: 0.10031  SlogP: -1.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594832  Sterimol/B1: 2.37768  Sterimol/B2: 2.99777  Sterimol/B3: 3.07658
  Sterimol/B4: 5.1486  Sterimol/L: 12.8158 
 
 Surface and Volume Properties
  Accessible surface: 379.601  Positive charged surface: 320.146  Negative charged surface: 59.4552  Volume: 169.75
  Hydrophobic surface: 231.646  Hydrophilic surface: 147.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01821077
IBS-ZINC02273676