MMsINC Database Search


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MMsINC code: MMs03590489

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1cc(\N=C/c2ccccc2)ccc1

InChI:

InChI=1/C12H10N2/c1-2-5-11(6-3-1)9-14-12-7-4-8-13-10-12/h1-10H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.818 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.05148	SlogP: 2.8322	Reactive groups: 0

Topological Properties
Globularity: 0.128738	Sterimol/B1: 2.45178	Sterimol/B2: 3.04053	Sterimol/B3: 3.71003
Sterimol/B4: 6.18319	Sterimol/L: 11.199

Surface and Volume Properties
Accessible surface: 374.883	Positive charged surface: 240.104	Negative charged surface: 134.779	Volume: 186
Hydrophobic surface: 326.595	Hydrophilic surface: 48.288

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.