MMsINC Database Search


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MMsINC code: MMs00006583

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1ccc(cc1)\C=C\c1ccncc1

InChI:

InChI=1/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2195 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -1.74278	SlogP: 2.647	Reactive groups: 0

Topological Properties
Globularity: 5.53584e-07	Sterimol/B1: 2.09741	Sterimol/B2: 2.10354	Sterimol/B3: 2.61871
Sterimol/B4: 5.08892	Sterimol/L: 12.8773

Surface and Volume Properties
Accessible surface: 394.503	Positive charged surface: 272.878	Negative charged surface: 121.625	Volume: 190
Hydrophobic surface: 363.409	Hydrophilic surface: 31.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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.