MMsINC Database Search


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MMsINC code: MMs00090660

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C11H12N2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3048 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -0.91461	SlogP: 2.48914	Reactive groups: 0

Topological Properties
Globularity: 0.18493	Sterimol/B1: 2.18661	Sterimol/B2: 2.82749	Sterimol/B3: 3.67877
Sterimol/B4: 7.19675	Sterimol/L: 10.4403

Surface and Volume Properties
Accessible surface: 376.004	Positive charged surface: 258.482	Negative charged surface: 117.522	Volume: 185.625
Hydrophobic surface: 353	Hydrophilic surface: 23.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.