MMsINC Database Search


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MMsINC code: MMs00007711

Type: Tautomer
Formula: C₁₄H₁₄N₂

SMILES:

Nc1ccc(cc1)\C=C/c1ccc(N)cc1

InChI:

InChI=1/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5571 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.70082	SlogP: 3.0214	Reactive groups: 0

Topological Properties
Globularity: 0.116206	Sterimol/B1: 2.61683	Sterimol/B2: 3.76529	Sterimol/B3: 3.88149
Sterimol/B4: 5.41995	Sterimol/L: 11.3653

Surface and Volume Properties
Accessible surface: 426.726	Positive charged surface: 276.849	Negative charged surface: 149.877	Volume: 219
Hydrophobic surface: 303.39	Hydrophilic surface: 123.336

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

search links for this molecule:

Parent related molecule:

MMs00007710
ACROSORGANICS-ZINC00404346