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ENAMINE-ZINC03887874

MMsINC code: MMs01529018

Type: Tautomer
Formula: C₁₀H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CNC

InChI:

InChI=1/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.41528	SlogP: 2.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0502563	Sterimol/B1: 2.42249	Sterimol/B2: 3.22297	Sterimol/B3: 3.65303
Sterimol/B4: 5.13109	Sterimol/L: 11.7343

Surface and Volume Properties
Accessible surface: 373.696	Positive charged surface: 261.001	Negative charged surface: 107.949	Volume: 171.625
Hydrophobic surface: 296.09	Hydrophilic surface: 77.606

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:

MMs01529017
ENAMINE-ZINC03887874