MMsINC Database Search


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MMsINC code: MMs02327740

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

[nH]1c2cc(ccc2c2c1cccc2)CC#N

InChI:

InChI=1/C14H10N2/c15-8-7-10-5-6-12-11-3-1-2-4-13(11)16-14(12)9-10/h1-6,9,16H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1124 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -3.93386	SlogP: 3.38715	Reactive groups: 0

Topological Properties
Globularity: 0.0288816	Sterimol/B1: 2.50257	Sterimol/B2: 3.13114	Sterimol/B3: 3.87471
Sterimol/B4: 4.89236	Sterimol/L: 13.7751

Surface and Volume Properties
Accessible surface: 426.926	Positive charged surface: 223.13	Negative charged surface: 192.939	Volume: 208.375
Hydrophobic surface: 327.1	Hydrophilic surface: 99.826

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.