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NCID-ZINC01617800

MMsINC code: MMs02266819

Type: Tautomer
Formula: C₉H₁₂N₂

SMILES:

N(C(=N)c1ccccc1)(C)C

InChI:

InChI=1/C9H12N2/c1-11(2)9(10)8-6-4-3-5-7-8/h3-7,10H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9708 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -1.62578	SlogP: 1.57357	Reactive groups: 0

Topological Properties
Globularity: 0.0819297	Sterimol/B1: 2.48041	Sterimol/B2: 3.13622	Sterimol/B3: 3.33432
Sterimol/B4: 4.52498	Sterimol/L: 11.056

Surface and Volume Properties
Accessible surface: 354.214	Positive charged surface: 254.223	Negative charged surface: 99.9912	Volume: 160.625
Hydrophobic surface: 307.273	Hydrophilic surface: 46.941

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

search links for this molecule:

Parent related molecule:

MMs02266818
NCID-ZINC01617800