MMsINC Database Search


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MMsINC code: MMs03808980

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O=C1NC(=O)C(C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,17-18,21-22H,(H,23,24,25)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2252 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -4.28692	SlogP: 3.173	Reactive groups: 0

Topological Properties
Globularity: 0.207586	Sterimol/B1: 2.36709	Sterimol/B2: 2.64984	Sterimol/B3: 5.62306
Sterimol/B4: 8.15507	Sterimol/L: 13.3083

Surface and Volume Properties
Accessible surface: 557.381	Positive charged surface: 286.466	Negative charged surface: 263.997	Volume: 307.375
Hydrophobic surface: 359.886	Hydrophilic surface: 197.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.