MMsINC Database Search


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MMsINC code: MMs00116725

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccccc1)cccc2

InChI:

InChI=1/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6788 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -6.76959	SlogP: 3.3016	Reactive groups: 0

Topological Properties
Globularity: 0.00707579	Sterimol/B1: 1.98168	Sterimol/B2: 2.38081	Sterimol/B3: 2.41137
Sterimol/B4: 11.237	Sterimol/L: 14.845

Surface and Volume Properties
Accessible surface: 551.264	Positive charged surface: 292.28	Negative charged surface: 248.041	Volume: 301.5
Hydrophobic surface: 429.72	Hydrophilic surface: 121.544

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.