MMsINC Database Search


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MMsINC code: MMs00328643

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H17N3O3/c1-13(23)14-5-4-6-15(11-14)21-18(24)9-10-22-12-20-17-8-3-2-7-16(17)19(22)25/h2-8,11-12H,9-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9192 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.17236	SlogP: 3.0336	Reactive groups: 0

Topological Properties
Globularity: 0.0295027	Sterimol/B1: 2.67855	Sterimol/B2: 2.88105	Sterimol/B3: 3.68709
Sterimol/B4: 6.22996	Sterimol/L: 19.3857

Surface and Volume Properties
Accessible surface: 601.202	Positive charged surface: 359.231	Negative charged surface: 241.971	Volume: 315.375
Hydrophobic surface: 450.791	Hydrophilic surface: 150.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.