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PUBCHEM-ZINC05856140

 MMsINC code: MMs03419752
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C(NNC(=O)C)C1NCCCC1
InChI:   InChI=1/C8H15N3O2/c1-6(12)10-11-8(13)7-4-2-3-5-9-7/h7,9H,2-5H2,1H3,(H,10,12)(H,11,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=39.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.57605  SlogP: -0.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570033  Sterimol/B1: 2.99995  Sterimol/B2: 3.26223  Sterimol/B3: 3.37681
  Sterimol/B4: 3.58795  Sterimol/L: 13.717 
 
 Surface and Volume Properties
  Accessible surface: 397.403  Positive charged surface: 282.468  Negative charged surface: 114.935  Volume: 180.25
  Hydrophobic surface: 269.448  Hydrophilic surface: 127.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03419753
PUBCHEM-ZINC05856140