MMsINC Database Search


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MMsINC code: MMs01374269

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N\1CCC/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C11H14N2/c1-9-4-6-10(7-5-9)13-11-3-2-8-12-11/h4-7H,2-3,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6204 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.38819	SlogP: 2.40842	Reactive groups: 0

Topological Properties
Globularity: 0.0687546	Sterimol/B1: 2.83099	Sterimol/B2: 3.10893	Sterimol/B3: 3.18389
Sterimol/B4: 4.81037	Sterimol/L: 12.9794

Surface and Volume Properties
Accessible surface: 404.509	Positive charged surface: 283.129	Negative charged surface: 121.38	Volume: 188.5
Hydrophobic surface: 336.955	Hydrophilic surface: 67.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.