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PUBCHEM-ZINC05134204

 MMsINC code: MMs03209143
Type: Neutral
Formula: C7H14N4O2
SMILES:   OC(=O)C(N)CC1NC(=NCC1)N
InChI:   InChI=1/C7H14N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h4-5H,1-3,8H2,(H,12,13)(H3,9,10,11)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.215 g/mol  logS: -0.04467  SlogP: -1.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771667  Sterimol/B1: 2.48279  Sterimol/B2: 2.56389  Sterimol/B3: 3.36111
  Sterimol/B4: 5.89648  Sterimol/L: 11.392 
 
 Surface and Volume Properties
  Accessible surface: 380.677  Positive charged surface: 292.719  Negative charged surface: 87.9571  Volume: 173.25
  Hydrophobic surface: 146.178  Hydrophilic surface: 234.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03209144
PUBCHEM-ZINC05134204