MMsINC Database Search


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MMsINC code: MMs02993240

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1c(-c2ccccc2)c(cc1-c1ccccc1)C#N

InChI:

InChI=1/C17H12N2/c18-12-15-11-16(13-7-3-1-4-8-13)19-17(15)14-9-5-2-6-10-14/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4002 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.96939	SlogP: 4.22038	Reactive groups: 0

Topological Properties
Globularity: 0.0250115	Sterimol/B1: 2.70193	Sterimol/B2: 2.97102	Sterimol/B3: 3.44908
Sterimol/B4: 6.5065	Sterimol/L: 15.29

Surface and Volume Properties
Accessible surface: 487.838	Positive charged surface: 241.353	Negative charged surface: 246.485	Volume: 250
Hydrophobic surface: 396.873	Hydrophilic surface: 90.965

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