MMsINC Database Search


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MMsINC code: MMs03589132

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1nc(cc1C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3824 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -3.00341	SlogP: 2.69354	Reactive groups: 0

Topological Properties
Globularity: 0.0113376	Sterimol/B1: 2.10229	Sterimol/B2: 2.51212	Sterimol/B3: 3.3758
Sterimol/B4: 4.16271	Sterimol/L: 13.4193

Surface and Volume Properties
Accessible surface: 395.562	Positive charged surface: 232.483	Negative charged surface: 163.079	Volume: 183.25
Hydrophobic surface: 326.473	Hydrophilic surface: 69.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.