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NCID-ZINC01658428

MMsINC code: MMs02296348

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

N(CC#CCN)c1ccccc1

InChI:

InChI=1/C10H12N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7,12H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5339 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.80094	SlogP: 1.06061	Reactive groups: 0

Topological Properties
Globularity: 0.0187295	Sterimol/B1: 2.70288	Sterimol/B2: 2.84686	Sterimol/B3: 3.60266
Sterimol/B4: 3.66288	Sterimol/L: 14.1932

Surface and Volume Properties
Accessible surface: 402.628	Positive charged surface: 256.549	Negative charged surface: 146.079	Volume: 177.375
Hydrophobic surface: 264.254	Hydrophilic surface: 138.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02296347
NCID-ZINC01658428