MMsINC Database Search


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MMsINC code: MMs02371669

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

ONC(Nc1ccccc1)\C(=C\c1ccccc1)\C#N

InChI:

InChI=1/C16H15N3O/c17-12-14(11-13-7-3-1-4-8-13)16(19-20)18-15-9-5-2-6-10-15/h1-11,16,18-20H/b14-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1222 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.2175	SlogP: 3.01058	Reactive groups: 0

Topological Properties
Globularity: 0.0798928	Sterimol/B1: 3.32618	Sterimol/B2: 3.60242	Sterimol/B3: 3.83911
Sterimol/B4: 6.1261	Sterimol/L: 15.6698

Surface and Volume Properties
Accessible surface: 513.339	Positive charged surface: 280.58	Negative charged surface: 232.759	Volume: 266.875
Hydrophobic surface: 388.105	Hydrophilic surface: 125.234

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.