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PUBCHEM-ZINC06523627

 MMsINC code: MMs03781719
Type: Neutral
Formula: C11H18N4O6
SMILES:   O1CC(O)C(O)C(O)C1NC=1C(=O)N(C)C(OC)=NC=1N
InChI:   InChI=1/C11H18N4O6/c1-15-10(19)5(8(12)14-11(15)20-2)13-9-7(18)6(17)4(16)3-21-9/h4,6-7,9,13,16-18H,3,12H2,1-2H3/t4-,6+,7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=77.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.287 g/mol  logS: -0.08063  SlogP: -3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717665  Sterimol/B1: 2.29467  Sterimol/B2: 3.20025  Sterimol/B3: 3.58331
  Sterimol/B4: 7.03613  Sterimol/L: 14.6708 
 
 Surface and Volume Properties
  Accessible surface: 500.79  Positive charged surface: 418.855  Negative charged surface: 81.9354  Volume: 256.875
  Hydrophobic surface: 259.623  Hydrophilic surface: 241.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.