MMsINC Database Search


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MMsINC code: MMs03955501

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)CC(=O)NCc1ncccc1

InChI:

InChI=1/C17H16N4O3/c18-9-13-4-6-14(7-5-13)21-17(23)12-24-11-16(22)20-10-15-3-1-2-8-19-15/h1-8H,10-12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2322 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.91579	SlogP: 1.49118	Reactive groups: 0

Topological Properties
Globularity: 0.022615	Sterimol/B1: 2.70582	Sterimol/B2: 3.39636	Sterimol/B3: 4.39849
Sterimol/B4: 4.73089	Sterimol/L: 22.4569

Surface and Volume Properties
Accessible surface: 621.733	Positive charged surface: 391.528	Negative charged surface: 230.205	Volume: 305.75
Hydrophobic surface: 418.052	Hydrophilic surface: 203.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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.