MMsINC Database Search


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MMsINC code: MMs00019997

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1cc(ccc1)Cc1cc(N)ccc1

InChI:

InChI=1/C13H14N2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11/h1-6,8-9H,7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6647 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.94302	SlogP: 2.44177	Reactive groups: 0

Topological Properties
Globularity: 0.126723	Sterimol/B1: 2.50573	Sterimol/B2: 2.51115	Sterimol/B3: 4.18102
Sterimol/B4: 6.42165	Sterimol/L: 12.1855

Surface and Volume Properties
Accessible surface: 422.988	Positive charged surface: 275.454	Negative charged surface: 147.534	Volume: 211.5
Hydrophobic surface: 301.435	Hydrophilic surface: 121.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.