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PUBCHEM-ZINC05523253

 MMsINC code: MMs03296677
Type: Neutral
Formula: C13H22N4O4
SMILES:   O=C1NC(=NC(=O)C1(CC)CC)NCCCC(N)C(O)=O
InChI:   InChI=1/C13H22N4O4/c1-3-13(4-2)10(20)16-12(17-11(13)21)15-7-5-6-8(14)9(18)19/h8H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20,21)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.27509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -2.0292  SlogP: -0.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074214  Sterimol/B1: 2.37804  Sterimol/B2: 3.55084  Sterimol/B3: 4.39605
  Sterimol/B4: 7.23428  Sterimol/L: 15.5539 
 
 Surface and Volume Properties
  Accessible surface: 547.893  Positive charged surface: 371.47  Negative charged surface: 176.423  Volume: 277.375
  Hydrophobic surface: 253.672  Hydrophilic surface: 294.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.