MMsINC Database Search


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MMsINC code: MMs02141663

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C1=C(C#N)C(=O)NC(C(=O)C)=C1C#N

InChI:

InChI=1/C16H11N3O3/c1-9(20)15-12(7-17)14(13(8-18)16(21)19-15)10-3-5-11(22-2)6-4-10/h3-6H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1769 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -3.92964	SlogP: 1.46887	Reactive groups: 1

Topological Properties
Globularity: 0.066997	Sterimol/B1: 2.14583	Sterimol/B2: 3.39098	Sterimol/B3: 3.39435
Sterimol/B4: 8.49892	Sterimol/L: 14.8858

Surface and Volume Properties
Accessible surface: 501.578	Positive charged surface: 284.87	Negative charged surface: 216.708	Volume: 265.125
Hydrophobic surface: 279.425	Hydrophilic surface: 222.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.