MMsINC Database Search


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MMsINC code: MMs02377388

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2cc(N)ccc2c2c1cccc2

InChI:

InChI=1/C12H10N2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7513 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.24234	SlogP: 2.9033	Reactive groups: 0

Topological Properties
Globularity: 7.0273e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09905	Sterimol/B3: 3.0305
Sterimol/B4: 4.96919	Sterimol/L: 12.6998

Surface and Volume Properties
Accessible surface: 384.312	Positive charged surface: 212.865	Negative charged surface: 160.591	Volume: 183.5
Hydrophobic surface: 299.411	Hydrophilic surface: 84.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.