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NCID-ZINC01684404

 MMsINC code: MMs02317838
Type: Neutral
Formula: C15H21N4O5+
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)C[N+]1(CCCCC1)C
InChI:   InChI=1/C15H21N4O5/c1-19(7-3-2-4-8-19)11-13-10-17(15(20)24-13)16-9-12-5-6-14(23-12)18(21)22/h5-6,9,13H,2-4,7-8,10-11H2,1H3/q+1/b16-9+/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -3.26464  SlogP: 1.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449777  Sterimol/B1: 2.37759  Sterimol/B2: 3.19807  Sterimol/B3: 4.97403
  Sterimol/B4: 5.39245  Sterimol/L: 18.8427 
 
 Surface and Volume Properties
  Accessible surface: 575.718  Positive charged surface: 365.66  Negative charged surface: 210.058  Volume: 300
  Hydrophobic surface: 350.187  Hydrophilic surface: 225.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.