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NCID-ZINC01672445

MMsINC code: MMs02308495

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

N(C(Cc1ccccc1)C#N)C

InChI:

InChI=1/C10H12N2/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4932 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.56422	SlogP: 1.34065	Reactive groups: 0

Topological Properties
Globularity: 0.191701	Sterimol/B1: 2.34935	Sterimol/B2: 2.53889	Sterimol/B3: 4.24271
Sterimol/B4: 5.35977	Sterimol/L: 11.5173

Surface and Volume Properties
Accessible surface: 377.905	Positive charged surface: 241.996	Negative charged surface: 135.909	Volume: 175.875
Hydrophobic surface: 294.114	Hydrophilic surface: 83.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02308494
NCID-ZINC01672445