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MMsINC code: MMs02675174

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N

InChI:

InChI=1/C19H19N3O3/c20-18(23)17(10-14-11-21-16-9-5-4-8-15(14)16)22-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,21H,10,12H2,(H2,20,23)(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2397 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.00566	SlogP: 2.75707	Reactive groups: 0

Topological Properties
Globularity: 0.0833003	Sterimol/B1: 3.8281	Sterimol/B2: 4.04611	Sterimol/B3: 4.38294
Sterimol/B4: 7.63558	Sterimol/L: 16.2595

Surface and Volume Properties
Accessible surface: 611.574	Positive charged surface: 354.286	Negative charged surface: 254.155	Volume: 323.375
Hydrophobic surface: 428.333	Hydrophilic surface: 183.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.