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MMsINC code: MMs01582567

Type: Neutral
Formula: C₂₁H₁₈N₅O₃+

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1OC)\C=N\Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C21H17N5O3/c1-28-19-11-14(8-9-18(19)29-20(27)15-5-4-10-22-13-15)12-23-26-21-24-16-6-2-3-7-17(16)25-21/h2-13H,1H3,(H2,24,25,26)/p+1/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6841 kcal/mol

Physical Properties
Molecular Weight: 388.407 g/mol	logS: -4.91026	SlogP: 3.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0181454	Sterimol/B1: 1.97096	Sterimol/B2: 3.34795	Sterimol/B3: 3.82635
Sterimol/B4: 8.33432	Sterimol/L: 22.4627

Surface and Volume Properties
Accessible surface: 688.907	Positive charged surface: 475.85	Negative charged surface: 213.057	Volume: 364.625
Hydrophobic surface: 517.062	Hydrophilic surface: 171.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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

MMs01582568
ENAMINE-ZINC05070910