MMsINC Database Search


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MMsINC code: MMs02901051

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)C(=C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8733 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -4.83387	SlogP: 3.5586	Reactive groups: 1

Topological Properties
Globularity: 0.179354	Sterimol/B1: 1.969	Sterimol/B2: 3.97442	Sterimol/B3: 3.97836
Sterimol/B4: 9.5416	Sterimol/L: 14.5612

Surface and Volume Properties
Accessible surface: 582.188	Positive charged surface: 336.328	Negative charged surface: 241.171	Volume: 323.5
Hydrophobic surface: 425.633	Hydrophilic surface: 156.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.