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PUBCHEM-ZINC05664411

 MMsINC code: MMs03339643
Type: Neutral
Formula: C17H23N5O5
SMILES:   O(CC(OC(=O)C)CN1CCCCC1)c1cc2[N+]([O-])=NC(=N)N(O)c2cc1
InChI:   InChI=1/C17H23N5O5/c1-12(23)27-14(10-20-7-3-2-4-8-20)11-26-13-5-6-15-16(9-13)22(25)19-17(18)21(15)24/h5-6,9,14,18,24H,2-4,7-8,10-11H2,1H3/b18-17+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.401 g/mol  logS: -3.3161  SlogP: 2.22097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483377  Sterimol/B1: 2.34983  Sterimol/B2: 2.36422  Sterimol/B3: 5.17489
  Sterimol/B4: 7.84663  Sterimol/L: 19.183 
 
 Surface and Volume Properties
  Accessible surface: 640.95  Positive charged surface: 410.998  Negative charged surface: 229.952  Volume: 340.875
  Hydrophobic surface: 439.189  Hydrophilic surface: 201.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03339644
PUBCHEM-ZINC05664411