MMsINC Database Search


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MMsINC code: MMs01754018

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1cc(\C=C(\C(=O)Nc2ncccc2)/C#N)c(O)cc1

InChI:

InChI=1/C16H13N3O3/c1-22-13-5-6-14(20)11(9-13)8-12(10-17)16(21)19-15-4-2-3-7-18-15/h2-9,20H,1H3,(H,18,19,21)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2455 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.9892	SlogP: 2.34148	Reactive groups: 0

Topological Properties
Globularity: 0.0231241	Sterimol/B1: 2.40248	Sterimol/B2: 2.50181	Sterimol/B3: 3.65565
Sterimol/B4: 6.87126	Sterimol/L: 17.0654

Surface and Volume Properties
Accessible surface: 532.85	Positive charged surface: 343.069	Negative charged surface: 189.781	Volume: 275.625
Hydrophobic surface: 371.313	Hydrophilic surface: 161.537

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.