MMsINC Database Search


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MMsINC code: MMs03780745

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

N1C=CC=CC1\C=N\c1ccc(cc1)C

InChI:

InChI=1/C13H14N2/c1-11-5-7-12(8-6-11)15-10-13-4-2-3-9-14-13/h2-10,13-14H,1H3/b15-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5277 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.70981	SlogP: 2.73902	Reactive groups: 0

Topological Properties
Globularity: 0.0788963	Sterimol/B1: 3.34029	Sterimol/B2: 3.73267	Sterimol/B3: 3.87745
Sterimol/B4: 3.87959	Sterimol/L: 13.0143

Surface and Volume Properties
Accessible surface: 439.691	Positive charged surface: 281.083	Negative charged surface: 158.608	Volume: 213.125
Hydrophobic surface: 386.691	Hydrophilic surface: 53

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

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Ions/Tautomers related molecules: no related molecules available.