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NCID-ZINC01606320

MMsINC code: MMs02258301

Type: Tautomer
Formula: C₉H₁₂N₂

SMILES:

N(C(=N)C)c1ccc(cc1)C

InChI:

InChI=1/C9H12N2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3566 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -2.26901	SlogP: 2.40409	Reactive groups: 1

Topological Properties
Globularity: 0.0353234	Sterimol/B1: 2.50569	Sterimol/B2: 2.66777	Sterimol/B3: 3.39618
Sterimol/B4: 4.15808	Sterimol/L: 11.9534

Surface and Volume Properties
Accessible surface: 360.466	Positive charged surface: 233.831	Negative charged surface: 126.635	Volume: 162.25
Hydrophobic surface: 297.344	Hydrophilic surface: 63.122

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

search links for this molecule:

Parent related molecule:

MMs02258300
NCID-ZINC01606320