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CHEMSTAR-ZINC04014410

MMsINC code: MMs01086485

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

N1CCN=C1c1cc(ccc1)C

InChI:

InChI=1/C10H12N2/c1-8-3-2-4-9(7-8)10-11-5-6-12-10/h2-4,7H,5-6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -2.24854	SlogP: 1.34482	Reactive groups: 0

Topological Properties
Globularity: 0.0249433	Sterimol/B1: 2.36414	Sterimol/B2: 2.38347	Sterimol/B3: 2.51236
Sterimol/B4: 5.93849	Sterimol/L: 11.5141

Surface and Volume Properties
Accessible surface: 371.834	Positive charged surface: 262.913	Negative charged surface: 108.921	Volume: 172.375
Hydrophobic surface: 318.072	Hydrophilic surface: 53.762

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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Parent related molecule:

MMs01086484
CHEMSTAR-ZINC04014410