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PUBCHEM-ZINC05113859

 MMsINC code: MMs03201966
Type: Neutral
Formula: C6H15N5O2
SMILES:   O=C(NO)C(N)CCCN=C(N)N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=22.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: -0.08793  SlogP: -2.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820487  Sterimol/B1: 2.53254  Sterimol/B2: 3.4203  Sterimol/B3: 3.79301
  Sterimol/B4: 4.11437  Sterimol/L: 14.0586 
 
 Surface and Volume Properties
  Accessible surface: 417.616  Positive charged surface: 309.455  Negative charged surface: 108.161  Volume: 176.25
  Hydrophobic surface: 98.7014  Hydrophilic surface: 318.9146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03201967
PUBCHEM-ZINC05113859