MMsINC Database Search


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

MMsINC code: MMs01655376

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(=O)NC(C)(C)C

InChI:

InChI=1/C15H18N4O3/c1-15(2,3)18-14(22)17-12(20)8-19-9-16-11-7-5-4-6-10(11)13(19)21/h4-7,9H,8H2,1-3H3,(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3373 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -3.36447	SlogP: 1.4265	Reactive groups: 0

Topological Properties
Globularity: 0.065352	Sterimol/B1: 2.10131	Sterimol/B2: 3.58877	Sterimol/B3: 3.78042
Sterimol/B4: 5.97362	Sterimol/L: 17.4779

Surface and Volume Properties
Accessible surface: 545.805	Positive charged surface: 354.013	Negative charged surface: 191.792	Volume: 284.5
Hydrophobic surface: 344.454	Hydrophilic surface: 201.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.