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PUBCHEM-ZINC06415953

 MMsINC code: MMs03717023
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C(NC(C(=O)N)C)C1NCCC1
InChI:   InChI=1/C8H15N3O2/c1-5(7(9)12)11-8(13)6-3-2-4-10-6/h5-6,10H,2-4H2,1H3,(H2,9,12)(H,11,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=38.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.6882  SlogP: -1.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896602  Sterimol/B1: 1.969  Sterimol/B2: 3.07323  Sterimol/B3: 3.66931
  Sterimol/B4: 4.55563  Sterimol/L: 12.6451 
 
 Surface and Volume Properties
  Accessible surface: 396.496  Positive charged surface: 290.69  Negative charged surface: 105.806  Volume: 180.25
  Hydrophobic surface: 209.292  Hydrophilic surface: 187.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03717024
PUBCHEM-ZINC06415953