MMsINC Database Search


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MMsINC code: MMs01082903

Type: Tautomer
Formula: C₁₆H₁₄N₂

SMILES:

N=1C(C(N)=CC=1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14N2/c17-14-11-15(12-7-3-1-4-8-12)18-16(14)13-9-5-2-6-10-13/h1-11,16H,17H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.003 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.96403	SlogP: 3.1687	Reactive groups: 0

Topological Properties
Globularity: 0.082489	Sterimol/B1: 3.13837	Sterimol/B2: 3.39909	Sterimol/B3: 3.57273
Sterimol/B4: 5.7423	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 472.789	Positive charged surface: 264.602	Negative charged surface: 208.188	Volume: 244.75
Hydrophobic surface: 402.717	Hydrophilic surface: 70.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01082901
CHEMSTAR-ZINC03073614