MMsINC Database Search


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MMsINC code: MMs01231699

Type: Tautomer
Formula: C₂₁H₁₅N₃O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C21H15N3O2/c25-20-17-11-5-4-10-16(17)18(14-23-19-12-6-7-13-22-19)21(26)24(20)15-8-2-1-3-9-15/h1-14H,(H,22,23)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.972 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -4.68467	SlogP: 3.7216	Reactive groups: 0

Topological Properties
Globularity: 0.0483712	Sterimol/B1: 2.98116	Sterimol/B2: 3.6096	Sterimol/B3: 3.725
Sterimol/B4: 8.92039	Sterimol/L: 16.8531

Surface and Volume Properties
Accessible surface: 585.247	Positive charged surface: 315.078	Negative charged surface: 270.168	Volume: 321.75
Hydrophobic surface: 496.6	Hydrophilic surface: 88.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01231698
ENAMINE-ZINC00497450