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PUBCHEM-ZINC05834122

 MMsINC code: MMs03407034
Type: Neutral
Formula: C5H12N4O2
SMILES:   O=C(N)C(N)CC[N+]([O-])=NC
InChI:   InChI=1/C5H12N4O2/c1-8-9(11)3-2-4(6)5(7)10/h4H,2-3,6H2,1H3,(H2,7,10)/b9-8-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.177 g/mol  logS: -0.13494  SlogP: -1.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08166  Sterimol/B1: 3.02528  Sterimol/B2: 3.18804  Sterimol/B3: 3.26659
  Sterimol/B4: 4.29398  Sterimol/L: 11.5629 
 
 Surface and Volume Properties
  Accessible surface: 369.177  Positive charged surface: 264.999  Negative charged surface: 104.178  Volume: 149.75
  Hydrophobic surface: 167.194  Hydrophilic surface: 201.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03407035
PUBCHEM-ZINC05834122