MMsINC Database Search


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MMsINC code: MMs00482108

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.402 kcal/mol

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

Topological Properties
Globularity: 0.0967573	Sterimol/B1: 3.47375	Sterimol/B2: 3.90774	Sterimol/B3: 5.91477
Sterimol/B4: 6.60933	Sterimol/L: 14.7006

Surface and Volume Properties
Accessible surface: 601.541	Positive charged surface: 355.203	Negative charged surface: 243.745	Volume: 322.5
Hydrophobic surface: 418.466	Hydrophilic surface: 183.075

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.