MMsINC Database Search


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MMsINC code: MMs00043386

Type: Tautomer
Formula: C₁₂H₁₂N₂

SMILES:

n1ccccc1C(N)c1ccccc1

InChI:

InChI=1/C12H12N2/c13-12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-9,12H,13H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4304 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.71248	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.233586	Sterimol/B1: 2.45234	Sterimol/B2: 3.76521	Sterimol/B3: 4.12948
Sterimol/B4: 5.29418	Sterimol/L: 11.6241

Surface and Volume Properties
Accessible surface: 404.246	Positive charged surface: 251.567	Negative charged surface: 152.679	Volume: 194
Hydrophobic surface: 349.958	Hydrophilic surface: 54.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00043385
APOLLO-ZINC00133216