MMsINC Database Search


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MMsINC code: MMs01226099

Type: Neutral
Formula: C₁₈H₉N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C18H9N3O2/c19-10-13(11-20)9-12-5-7-14(8-6-12)21-17(22)15-3-1-2-4-16(15)18(21)23/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4466 kcal/mol

Physical Properties
Molecular Weight: 299.289 g/mol	logS: -5.0023	SlogP: 2.91777	Reactive groups: 0

Topological Properties
Globularity: 0.00782368	Sterimol/B1: 2.56058	Sterimol/B2: 3.14795	Sterimol/B3: 3.70233
Sterimol/B4: 4.77598	Sterimol/L: 17.9762

Surface and Volume Properties
Accessible surface: 517.802	Positive charged surface: 246.536	Negative charged surface: 271.266	Volume: 276
Hydrophobic surface: 304.479	Hydrophilic surface: 213.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.