MMsINC Database Search


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

MMsINC code: MMs00616147

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(C)c1c(nc(nc1NC(=O)C)-c1ccccc1)C

InChI:

InChI=1/C15H15N3O2/c1-9-13(10(2)19)15(17-11(3)20)18-14(16-9)12-7-5-4-6-8-12/h4-8H,1-3H3,(H,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0135 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.11977	SlogP: 2.61302	Reactive groups: 0

Topological Properties
Globularity: 0.0347423	Sterimol/B1: 2.10666	Sterimol/B2: 2.88445	Sterimol/B3: 3.50159
Sterimol/B4: 9.71273	Sterimol/L: 14.1217

Surface and Volume Properties
Accessible surface: 506.806	Positive charged surface: 292.588	Negative charged surface: 208.658	Volume: 261.125
Hydrophobic surface: 414.552	Hydrophilic surface: 92.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.