MMsINC Database Search


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MMsINC code: MMs03766615

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1c(ncc1CC)-c1ccccc1

InChI:

InChI=1/C11H12N2/c1-2-10-8-12-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0365 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -3.18992	SlogP: 2.63907	Reactive groups: 0

Topological Properties
Globularity: 0.0341799	Sterimol/B1: 2.0866	Sterimol/B2: 3.43987	Sterimol/B3: 3.45851
Sterimol/B4: 4.37671	Sterimol/L: 13.3708

Surface and Volume Properties
Accessible surface: 393.25	Positive charged surface: 262.635	Negative charged surface: 130.615	Volume: 181.875
Hydrophobic surface: 341.93	Hydrophilic surface: 51.32

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.