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PUBCHEM-ZINC05113179

 MMsINC code: MMs03201528
Type: Neutral
Formula: C6H15N3O2
SMILES:   O=C(NO)C(N)CCCCN
InChI:   InChI=1/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.205 g/mol  logS: 0.33948  SlogP: -1.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637266  Sterimol/B1: 2.59237  Sterimol/B2: 3.22288  Sterimol/B3: 3.7451
  Sterimol/B4: 4.02865  Sterimol/L: 13.0837 
 
 Surface and Volume Properties
  Accessible surface: 383.428  Positive charged surface: 290.592  Negative charged surface: 92.8358  Volume: 159.25
  Hydrophobic surface: 143.411  Hydrophilic surface: 240.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03201529
PUBCHEM-ZINC05113179