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APOLLO-ZINC02575519

 MMsINC code: MMs00055028
Type: Ionized
Formula: C11H20N5O6-
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)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-28.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.31 g/mol  logS: -2.56857  SlogP: -1.28453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655258  Sterimol/B1: 2.56828  Sterimol/B2: 2.66192  Sterimol/B3: 4.39748
  Sterimol/B4: 8.06545  Sterimol/L: 17.5845 
 
 Surface and Volume Properties
  Accessible surface: 583.635  Positive charged surface: 337.654  Negative charged surface: 245.981  Volume: 282.75
  Hydrophobic surface: 234.464  Hydrophilic surface: 349.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00055027
APOLLO-ZINC02575519