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MMsINC code: MMs01232468

Type: Tautomer
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccc(cc1)\C=N/NC(=O)c1cccnc1

InChI:

InChI=1/C13H11N3O2/c17-12-5-3-10(4-6-12)8-15-16-13(18)11-2-1-7-14-9-11/h1-9,17H,(H,16,18)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.964 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.91806	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.0265255	Sterimol/B1: 2.60502	Sterimol/B2: 2.68692	Sterimol/B3: 3.95372
Sterimol/B4: 5.2896	Sterimol/L: 14.0381

Surface and Volume Properties
Accessible surface: 454.362	Positive charged surface: 276.446	Negative charged surface: 177.915	Volume: 225
Hydrophobic surface: 302.05	Hydrophilic surface: 152.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01232467
ENAMINE-ZINC00520633