MMsINC Database Search


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MMsINC code: MMs00405795

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1nc2nc(cc(c2cc1)C)C

InChI:

InChI=1/C19H19N3O3/c1-11-9-12(2)20-18-14(11)6-8-17(21-18)22-19(23)13-5-7-15(24-3)16(10-13)25-4/h5-10H,1-4H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.156 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.59422	SlogP: 3.51614	Reactive groups: 0

Topological Properties
Globularity: 0.00668595	Sterimol/B1: 2.52744	Sterimol/B2: 2.66679	Sterimol/B3: 2.70837
Sterimol/B4: 7.63859	Sterimol/L: 18.3106

Surface and Volume Properties
Accessible surface: 612.031	Positive charged surface: 421.465	Negative charged surface: 185.529	Volume: 321.625
Hydrophobic surface: 514.742	Hydrophilic surface: 97.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.