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NCID-ZINC04722212

 MMsINC code: MMs02397486
Type: Neutral
Formula: C19H22N5O8+
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)C[N+]1(CCCCC1)Cc1oc([
N+](=O)[O-])cc1
InChI:   InChI=1/C19H22N5O8/c25-19-21(20-10-14-4-6-17(30-14)22(26)27)11-16(32-19)13-24(8-2-1-3-9-24)12-15-5-7-18(31-15)23(28)29/h4-7,10,16H,1-3,8-9,11-13H2/q+1/b20-10-/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.412 g/mol  logS: -5.8856  SlogP: 3.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12466  Sterimol/B1: 2.53436  Sterimol/B2: 3.98599  Sterimol/B3: 5.76679
  Sterimol/B4: 7.48539  Sterimol/L: 15.9036 
 
 Surface and Volume Properties
  Accessible surface: 645.096  Positive charged surface: 347.703  Negative charged surface: 297.393  Volume: 375.25
  Hydrophobic surface: 371.304  Hydrophilic surface: 273.792
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.