MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00501591

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1c(C)c([nH]c1C)C#N

InChI:

InChI=1/C17H18N4O3/c1-5-23-17(22)14-10(4)24-16(20)11(6-18)15(14)13-8(2)12(7-19)21-9(13)3/h15,21H,5,20H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6367 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.23466	SlogP: 2.14801	Reactive groups: 0

Topological Properties
Globularity: 0.307744	Sterimol/B1: 4.10564	Sterimol/B2: 4.48699	Sterimol/B3: 4.7569
Sterimol/B4: 8.17266	Sterimol/L: 13.1437

Surface and Volume Properties
Accessible surface: 555.845	Positive charged surface: 329.355	Negative charged surface: 226.49	Volume: 306.625
Hydrophobic surface: 289.09	Hydrophilic surface: 266.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.