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ACROSORGANICS-ZINC00388593

MMsINC code: MMs00007082

Type: Tautomer
Formula: C₉H₁₀N₂

SMILES:

[nH]1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -2.75242	SlogP: 2.17974	Reactive groups: 0

Topological Properties
Globularity: 0.0274183	Sterimol/B1: 2.10032	Sterimol/B2: 2.42303	Sterimol/B3: 2.51198
Sterimol/B4: 5.58927	Sterimol/L: 10.6178

Surface and Volume Properties
Accessible surface: 336.4	Positive charged surface: 222.979	Negative charged surface: 113.421	Volume: 150.75
Hydrophobic surface: 282.117	Hydrophilic surface: 54.283

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

search links for this molecule:

Parent related molecule:

MMs00007081
ACROSORGANICS-ZINC00388593