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PUBCHEM-ZINC06843765

 MMsINC code: MMs03871681
Type: Neutral
Formula: C8H18N4O2
SMILES:   O(C(=O)C(N)CCCN=C(N)N)CC
InChI:   InChI=1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=1.13148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: -0.74136  SlogP: -1.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048802  Sterimol/B1: 2.22998  Sterimol/B2: 2.64143  Sterimol/B3: 3.66448
  Sterimol/B4: 6.68986  Sterimol/L: 14.8997 
 
 Surface and Volume Properties
  Accessible surface: 463.812  Positive charged surface: 364.885  Negative charged surface: 98.9276  Volume: 200.375
  Hydrophobic surface: 209.044  Hydrophilic surface: 254.768
 
 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


MMs03871682
PUBCHEM-ZINC06843765