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ACROSORGANICS-ZINC00152322

MMsINC code: MMs00004601

Type: Tautomer
Formula: C₉H₁₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CN

InChI:

InChI=1/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.3397	SlogP: 1.893	Reactive groups: 0

Topological Properties
Globularity: 0.0515859	Sterimol/B1: 2.49476	Sterimol/B2: 2.51266	Sterimol/B3: 2.99622
Sterimol/B4: 5.96153	Sterimol/L: 10.5025

Surface and Volume Properties
Accessible surface: 342.134	Positive charged surface: 213.732	Negative charged surface: 123.407	Volume: 150.5
Hydrophobic surface: 222.587	Hydrophilic surface: 119.547

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:

MMs00004600
ACROSORGANICS-ZINC00152322