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PUBCHEM-ZINC06753339

 MMsINC code: MMs03850387
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)CC(N)CCCN=C(N)N
InChI:   InChI=1/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: 0.11626  SlogP: -1.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699977  Sterimol/B1: 2.45143  Sterimol/B2: 3.0312  Sterimol/B3: 3.15066
  Sterimol/B4: 3.68426  Sterimol/L: 14.6963 
 
 Surface and Volume Properties
  Accessible surface: 418.506  Positive charged surface: 318.63  Negative charged surface: 99.8754  Volume: 183.5
  Hydrophobic surface: 136.895  Hydrophilic surface: 281.611
 
 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


MMs03850388
PUBCHEM-ZINC06753339