MMsINC Database Search


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MMsINC code: MMs00294635

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C/c1ccccc1)/C#N

InChI:

InChI=1/C17H11N3O/c18-11-13(10-12-6-2-1-3-7-12)16-19-15-9-5-4-8-14(15)17(21)20-16/h1-10H,(H,19,20,21)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1305 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -4.85213	SlogP: 3.06718	Reactive groups: 0

Topological Properties
Globularity: 0.0130442	Sterimol/B1: 2.57934	Sterimol/B2: 2.76712	Sterimol/B3: 3.88824
Sterimol/B4: 5.24518	Sterimol/L: 16.2465

Surface and Volume Properties
Accessible surface: 496.074	Positive charged surface: 255.859	Negative charged surface: 240.215	Volume: 262.625
Hydrophobic surface: 365.392	Hydrophilic surface: 130.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.