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PUBCHEM-ZINC05965552

 MMsINC code: MMs03465679
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(N)CCCN(C(N)=N)C
InChI:   InChI=1/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.11815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: 0.10417  SlogP: -0.99623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863199  Sterimol/B1: 2.22378  Sterimol/B2: 2.91  Sterimol/B3: 3.29585
  Sterimol/B4: 5.67851  Sterimol/L: 12.4857 
 
 Surface and Volume Properties
  Accessible surface: 407.838  Positive charged surface: 306.603  Negative charged surface: 101.236  Volume: 183
  Hydrophobic surface: 150.492  Hydrophilic surface: 257.346
 
 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: no related molecules available.