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PUBCHEM-ZINC03872821

 MMsINC code: MMs03081507
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(N)CCCCN=C(N)N
InChI:   InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.38191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.20359  SlogP: -1.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601887  Sterimol/B1: 2.88898  Sterimol/B2: 3.3102  Sterimol/B3: 3.63462
  Sterimol/B4: 3.71448  Sterimol/L: 14.0451 
 
 Surface and Volume Properties
  Accessible surface: 420.281  Positive charged surface: 314.408  Negative charged surface: 105.872  Volume: 185
  Hydrophobic surface: 129.636  Hydrophilic surface: 290.645
 
 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


MMs03081508
PUBCHEM-ZINC03872821