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MMsINC code: MMs01281223

Type: Tautomer
Formula: C₁₄H₁₇N₃

SMILES:

[nH]1cc(c2c1cccc2)CC\N=C\1/NCCC/1

InChI:

InChI=1/C14H17N3/c1-2-5-13-12(4-1)11(10-17-13)7-9-16-14-6-3-8-15-14/h1-2,4-5,10,17H,3,6-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7023 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -2.20968	SlogP: 2.49227	Reactive groups: 0

Topological Properties
Globularity: 0.044257	Sterimol/B1: 2.49587	Sterimol/B2: 2.58474	Sterimol/B3: 3.71726
Sterimol/B4: 7.0878	Sterimol/L: 14.4595

Surface and Volume Properties
Accessible surface: 476.526	Positive charged surface: 331.295	Negative charged surface: 140.512	Volume: 237.25
Hydrophobic surface: 388.836	Hydrophilic surface: 87.69

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:

MMs01281222
ENAMINE-ZINC02659497