MMsINC Database Search


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MMsINC code: MMs03590488

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1ccccc1\N=C/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4772 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.36274	SlogP: 2.8322	Reactive groups: 0

Topological Properties
Globularity: 0.114915	Sterimol/B1: 2.44723	Sterimol/B2: 2.50958	Sterimol/B3: 4.06201
Sterimol/B4: 6.13427	Sterimol/L: 11.37

Surface and Volume Properties
Accessible surface: 377.399	Positive charged surface: 232.753	Negative charged surface: 144.646	Volume: 187
Hydrophobic surface: 328.08	Hydrophilic surface: 49.319

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.