MMsINC Database Search


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MMsINC code: MMs00850586

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C18H13N3O3/c1-23-16-5-3-2-4-14(16)17-10-15(21-24-17)18(22)20-13-8-6-12(11-19)7-9-13/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.798 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -4.95063	SlogP: 3.47418	Reactive groups: 0

Topological Properties
Globularity: 0.0401635	Sterimol/B1: 2.47443	Sterimol/B2: 3.25396	Sterimol/B3: 4.32388
Sterimol/B4: 7.38525	Sterimol/L: 19.5843

Surface and Volume Properties
Accessible surface: 576.514	Positive charged surface: 331.709	Negative charged surface: 244.805	Volume: 295.375
Hydrophobic surface: 418.24	Hydrophilic surface: 158.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.