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CHEMSTAR-ZINC01641623

MMsINC code: MMs01078950

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

N1CCN=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4775 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: 0.0214329	Sterimol/B1: 2.38575	Sterimol/B2: 2.51227	Sterimol/B3: 3.57911
Sterimol/B4: 3.72391	Sterimol/L: 11.9005

Surface and Volume Properties
Accessible surface: 375.982	Positive charged surface: 264.113	Negative charged surface: 111.869	Volume: 172.125
Hydrophobic surface: 318.326	Hydrophilic surface: 57.656

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:

MMs01078949
CHEMSTAR-ZINC01641623