MMsINC Database Search


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MMsINC code: MMs03285055

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1ccc(C#N)c1-c1ccccc1

InChI:

InChI=1/C11H8N2/c12-8-10-6-7-13-11(10)9-4-2-1-3-5-9/h1-7,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3863 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -2.57421	SlogP: 2.55338	Reactive groups: 0

Topological Properties
Globularity: 0.0593051	Sterimol/B1: 2.63166	Sterimol/B2: 3.11489	Sterimol/B3: 3.53789
Sterimol/B4: 5.11824	Sterimol/L: 11.3958

Surface and Volume Properties
Accessible surface: 373.822	Positive charged surface: 188.605	Negative charged surface: 185.217	Volume: 173
Hydrophobic surface: 250.747	Hydrophilic surface: 123.075

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.