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NCID-ZINC01653319

 MMsINC code: MMs02292359
Type: Neutral
Formula: C16H12N6O5
SMILES:   O(C)c1nc(nc(OC)c1)N1C(N)=C(c2c(cc([N+](=O)[O-])cc2)C1=O)C#N
InChI:   InChI=1/C16H12N6O5/c1-26-12-6-13(27-2)20-16(19-12)21-14(18)11(7-17)9-4-3-8(22(24)25)5-10(9)15(21)23/h3-6H,18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.309 g/mol  logS: -5.09504  SlogP: 1.21328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00926894  Sterimol/B1: 2.38159  Sterimol/B2: 2.53226  Sterimol/B3: 2.66613
  Sterimol/B4: 10.8423  Sterimol/L: 15.5106 
 
 Surface and Volume Properties
  Accessible surface: 564.71  Positive charged surface: 341.798  Negative charged surface: 222.912  Volume: 306.375
  Hydrophobic surface: 309.461  Hydrophilic surface: 255.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.