MMsINC Database Search


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MMsINC code: MMs03203288

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1nc(cc1CC)-c1ccccc1

InChI:

InChI=1/C11H12N2/c1-2-10-8-11(13-12-10)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)=33.255 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.73126	SlogP: 2.63907	Reactive groups: 0

Topological Properties
Globularity: 0.0340575	Sterimol/B1: 2.15961	Sterimol/B2: 3.33401	Sterimol/B3: 3.51429
Sterimol/B4: 4.35551	Sterimol/L: 13.2914

Surface and Volume Properties
Accessible surface: 387.843	Positive charged surface: 246.005	Negative charged surface: 141.838	Volume: 182.625
Hydrophobic surface: 302.564	Hydrophilic surface: 85.279

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.