MMsINC Database Search


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MMsINC code: MMs00788266

Type: Neutral
Formula: C₁₈H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=C(/C#N)\c1cc(ccc1)C#N

InChI:

InChI=1/C18H11N3/c19-10-13-4-3-5-14(8-13)15(11-20)9-16-12-21-18-7-2-1-6-17(16)18/h1-9,12,21H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0953 kcal/mol

Physical Properties
Molecular Weight: 269.307 g/mol	logS: -4.65995	SlogP: 4.10377	Reactive groups: 0

Topological Properties
Globularity: 0.0765077	Sterimol/B1: 2.52559	Sterimol/B2: 4.32141	Sterimol/B3: 4.3971
Sterimol/B4: 7.21255	Sterimol/L: 15.9099

Surface and Volume Properties
Accessible surface: 512.021	Positive charged surface: 247.475	Negative charged surface: 259.969	Volume: 268.375
Hydrophobic surface: 334.175	Hydrophilic surface: 177.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.