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ACROSORGANICS-ZINC01671536

MMsINC code: MMs00010516

Type: Tautomer
Formula: C₁₂H₁₃N

SMILES:

N(Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.00326	SlogP: 2.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0531905	Sterimol/B1: 2.43152	Sterimol/B2: 3.21877	Sterimol/B3: 4.20355
Sterimol/B4: 5.86038	Sterimol/L: 11.3831

Surface and Volume Properties
Accessible surface: 387.132	Positive charged surface: 255.833	Negative charged surface: 121.26	Volume: 187.75
Hydrophobic surface: 358.333	Hydrophilic surface: 28.799

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:

MMs00010515
ACROSORGANICS-ZINC01671536