MMsINC Database Search


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MMsINC code: MMs00001382

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccccc1C1Nc2c(C1)cccc2

InChI:

InChI=1/C13H12N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-8,13,15H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2752 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.02789	SlogP: 2.88637	Reactive groups: 0

Topological Properties
Globularity: 0.149514	Sterimol/B1: 3.03416	Sterimol/B2: 3.74277	Sterimol/B3: 4.08894
Sterimol/B4: 4.54621	Sterimol/L: 12.8492

Surface and Volume Properties
Accessible surface: 418.753	Positive charged surface: 271.808	Negative charged surface: 146.945	Volume: 201.5
Hydrophobic surface: 388.044	Hydrophilic surface: 30.709

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.