MMsINC Database Search


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MMsINC code: MMs02218994

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccc(cc1\N=C\c1ccccc1)C

InChI:

InChI=1/C13H12N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3538 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.83666	SlogP: 3.14062	Reactive groups: 0

Topological Properties
Globularity: 0.00427176	Sterimol/B1: 2.10393	Sterimol/B2: 2.51225	Sterimol/B3: 2.77823
Sterimol/B4: 5.78766	Sterimol/L: 14.6445

Surface and Volume Properties
Accessible surface: 439.919	Positive charged surface: 279.628	Negative charged surface: 160.291	Volume: 209
Hydrophobic surface: 403.271	Hydrophilic surface: 36.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.