MMsINC Database Search


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MMsINC code: MMs03945744

Type: Tautomer
Formula: C₂₀H₁₈N₃O₃+

SMILES:

o1cccc1-c1[nH]c2[n+](cccc2)c1\N=C/c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H17N3O3/c1-24-15-9-8-14(12-17(15)25-2)13-21-20-19(16-6-5-11-26-16)22-18-7-3-4-10-23(18)20/h3-13H,1-2H3/p+1/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.815 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -5.88229	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.310789	Sterimol/B1: 2.13203	Sterimol/B2: 2.24249	Sterimol/B3: 6.48992
Sterimol/B4: 10.3849	Sterimol/L: 14.5218

Surface and Volume Properties
Accessible surface: 580.45	Positive charged surface: 416.455	Negative charged surface: 163.995	Volume: 329.5
Hydrophobic surface: 482.543	Hydrophilic surface: 97.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03945743
TIMTEC-ZINC00094268