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NCID-ZINC05004116

 MMsINC code: MMs02426380
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9982 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: 0.0553198  Sterimol/B1: 2.94403  Sterimol/B2: 3.06284  Sterimol/B3: 3.55868
  Sterimol/B4: 3.69218  Sterimol/L: 13.7157 
 
 Surface and Volume Properties
  Accessible surface: 401.328  Positive charged surface: 287.273  Negative charged surface: 114.055  Volume: 180.25
  Hydrophobic surface: 270.884  Hydrophilic surface: 130.444
 
 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


MMs02426381
NCID-ZINC05004116