MMsINC Database Search


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MMsINC code: MMs02672655

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1cc(ccc1)\C=C\c1ccncc1

InChI:

InChI=1/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3317 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -1.42933	SlogP: 2.647	Reactive groups: 0

Topological Properties
Globularity: 5.43425e-07	Sterimol/B1: 2.09917	Sterimol/B2: 2.10104	Sterimol/B3: 3.16234
Sterimol/B4: 4.48311	Sterimol/L: 13.4989

Surface and Volume Properties
Accessible surface: 397.401	Positive charged surface: 270.009	Negative charged surface: 127.392	Volume: 189.625
Hydrophobic surface: 365.569	Hydrophilic surface: 31.832

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.