MMsINC Database Search


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MMsINC code: MMs03381516

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1ccc(O)cc1

InChI:

InChI=1/C16H11N3O2/c17-9-13-12(15-2-1-7-21-15)8-14(19-16(13)18)10-3-5-11(20)6-4-10/h1-8,20H,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8594 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.53687	SlogP: 3.16808	Reactive groups: 0

Topological Properties
Globularity: 0.0187695	Sterimol/B1: 2.61857	Sterimol/B2: 3.00472	Sterimol/B3: 3.12038
Sterimol/B4: 7.55658	Sterimol/L: 14.8972

Surface and Volume Properties
Accessible surface: 499.21	Positive charged surface: 261.696	Negative charged surface: 232.137	Volume: 257.625
Hydrophobic surface: 300.226	Hydrophilic surface: 198.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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.