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APOLLO-ZINC02575519

 MMsINC code: MMs00055027
Type: Neutral
Formula: C11H21N5O6
SMILES:   O(C(C)(C)C)C(=O)NC(CCCNC(N[N+](=O)[O-])=N)C(O)=O
InChI:   InChI=1/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.489922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.318 g/mol  logS: -2.30812  SlogP: 0.05017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461115  Sterimol/B1: 2.16544  Sterimol/B2: 3.1188  Sterimol/B3: 4.72479
  Sterimol/B4: 8.38154  Sterimol/L: 17.0863 
 
 Surface and Volume Properties
  Accessible surface: 580.783  Positive charged surface: 356.465  Negative charged surface: 224.318  Volume: 280.5
  Hydrophobic surface: 222.89  Hydrophilic surface: 357.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00055028
APOLLO-ZINC02575519