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ENAMINE-ZINC05462730

 MMsINC code: MMs01616227
Type: Neutral
Formula: C19H16N6O3
SMILES:   O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1cc(C)c([N+](=O)[O-])c
c1
InChI:   InChI=1/C19H16N6O3/c1-11-9-13(7-8-16(11)25(27)28)18(26)22-17-10-12(2)23-24(17)19-20-14-5-3-4-6-15(14)21-19/h3-10H,1-2H3,(H,20,21)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.376 g/mol  logS: -6.10557  SlogP: 3.52594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568418  Sterimol/B1: 2.50636  Sterimol/B2: 2.51533  Sterimol/B3: 6.85762
  Sterimol/B4: 7.01792  Sterimol/L: 16.3966 
 
 Surface and Volume Properties
  Accessible surface: 617.792  Positive charged surface: 313.559  Negative charged surface: 304.233  Volume: 338
  Hydrophobic surface: 469.694  Hydrophilic surface: 148.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01616228
ENAMINE-ZINC05462730