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PUBCHEM-ZINC02033998

 MMsINC code: MMs02860364
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C1NCCN1C(=O)NCC(C)C
InChI:   InChI=1/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)

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Potential Energy
Epot(MMFF94)=-8.72305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.60646  SlogP: 0.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557367  Sterimol/B1: 2.34227  Sterimol/B2: 3.63471  Sterimol/B3: 3.69016
  Sterimol/B4: 3.9547  Sterimol/L: 12.7718 
 
 Surface and Volume Properties
  Accessible surface: 392.525  Positive charged surface: 296.061  Negative charged surface: 96.464  Volume: 180.375
  Hydrophobic surface: 235.161  Hydrophilic surface: 157.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.