MMsINC Database Search


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MMsINC code: MMs02898991

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1ncc(CC)c1-c1ccccc1

InChI:

InChI=1/C11H12N2/c1-2-9-8-12-13-11(9)10-6-4-3-5-7-10/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)=36.1956 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.89179	SlogP: 2.63907	Reactive groups: 0

Topological Properties
Globularity: 0.18029	Sterimol/B1: 2.06871	Sterimol/B2: 2.57058	Sterimol/B3: 4.43429
Sterimol/B4: 6.10557	Sterimol/L: 11.2258

Surface and Volume Properties
Accessible surface: 377.805	Positive charged surface: 248.321	Negative charged surface: 129.483	Volume: 183
Hydrophobic surface: 296.701	Hydrophilic surface: 81.104

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.