MMsINC Database Search


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MMsINC code: MMs02677228

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O(Cc1ccccc1)c1c2[nH]cc(c2ccc1)C=C(C#N)C#N

InChI:

InChI=1/C19H13N3O/c20-10-15(11-21)9-16-12-22-19-17(16)7-4-8-18(19)23-13-14-5-2-1-3-6-14/h1-9,12,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5087 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.73677	SlogP: 4.44387	Reactive groups: 0

Topological Properties
Globularity: 0.0445542	Sterimol/B1: 3.60139	Sterimol/B2: 3.70384	Sterimol/B3: 3.93496
Sterimol/B4: 6.85617	Sterimol/L: 18.3943

Surface and Volume Properties
Accessible surface: 566.073	Positive charged surface: 285.323	Negative charged surface: 274.569	Volume: 293.5
Hydrophobic surface: 374.948	Hydrophilic surface: 191.125

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.