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PUBCHEM-ZINC06856897

 MMsINC code: MMs03877170
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C(N1CCN(CC1)C(=O)C)CN
InChI:   InChI=1/C8H15N3O2/c1-7(12)10-2-4-11(5-3-10)8(13)6-9/h2-6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: 0.42874  SlogP: -1.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709317  Sterimol/B1: 2.88794  Sterimol/B2: 3.13401  Sterimol/B3: 3.58631
  Sterimol/B4: 4.1267  Sterimol/L: 13.0201 
 
 Surface and Volume Properties
  Accessible surface: 384.771  Positive charged surface: 295.993  Negative charged surface: 88.7779  Volume: 180.5
  Hydrophobic surface: 244.958  Hydrophilic surface: 139.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03877171
PUBCHEM-ZINC06856897