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ACROSORGANICS-ZINC00120144

MMsINC code: MMs00004244

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CCN

InChI:

InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.794 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.40117	SlogP: 1.66907	Reactive groups: 0

Topological Properties
Globularity: 0.062075	Sterimol/B1: 2.54253	Sterimol/B2: 2.77076	Sterimol/B3: 2.82924
Sterimol/B4: 6.23299	Sterimol/L: 11.7101

Surface and Volume Properties
Accessible surface: 371.606	Positive charged surface: 246.741	Negative charged surface: 120.146	Volume: 170.5
Hydrophobic surface: 257.894	Hydrophilic surface: 113.712

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

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Parent related molecule:

MMs00004243
ACROSORGANICS-ZINC00120144