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MAYBRIDGE-ZINC00162771

MMsINC code: MMs02144486

Type: Tautomer
Formula: C₁₀H₁₆N₂

SMILES:

NCc1cc(CN)c(cc1C)C

InChI:

InChI=1/C10H16N2/c1-7-3-8(2)10(6-12)4-9(7)5-11/h3-4H,5-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.66256	SlogP: 1.75364	Reactive groups: 0

Topological Properties
Globularity: 0.0944911	Sterimol/B1: 2.50256	Sterimol/B2: 2.58131	Sterimol/B3: 3.30317
Sterimol/B4: 5.39274	Sterimol/L: 10.7808

Surface and Volume Properties
Accessible surface: 386.052	Positive charged surface: 289.175	Negative charged surface: 96.8772	Volume: 183.125
Hydrophobic surface: 248.018	Hydrophilic surface: 138.034

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

MMs02144485
MAYBRIDGE-ZINC00162771