MMsINC Database Search


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MMsINC code: MMs02824256

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

Nc1cc(ccc1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6341 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.25302	SlogP: 2.518	Reactive groups: 0

Topological Properties
Globularity: 6.58772e-07	Sterimol/B1: 2.09784	Sterimol/B2: 2.10213	Sterimol/B3: 2.53495
Sterimol/B4: 6.44721	Sterimol/L: 12.6084

Surface and Volume Properties
Accessible surface: 396.169	Positive charged surface: 227.496	Negative charged surface: 157.601	Volume: 191.5
Hydrophobic surface: 275.569	Hydrophilic surface: 120.6

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.