MMsINC Database Search


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MMsINC code: MMs00504388

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccc(cc1)\C=C\c1cc(N)ccc1

InChI:

InChI=1/C13H12N2/c14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11/h1-10H,14H2/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6055 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.7218	SlogP: 2.8342	Reactive groups: 0

Topological Properties
Globularity: 5.44612e-07	Sterimol/B1: 2.09802	Sterimol/B2: 2.102	Sterimol/B3: 2.53316
Sterimol/B4: 5.85619	Sterimol/L: 14.0119

Surface and Volume Properties
Accessible surface: 423.514	Positive charged surface: 268.836	Negative charged surface: 154.678	Volume: 208.75
Hydrophobic surface: 347.319	Hydrophilic surface: 76.195

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