MMsINC Database Search


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

MMsINC code: MMs01975226

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C(=O)c1ccccc1C(=O)Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C15H15N3O3/c1-9-8-10(2)17-15(16-9)18-13(19)11-6-4-5-7-12(11)14(20)21-3/h4-8H,1-3H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0638 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.86798	SlogP: 2.13234	Reactive groups: 0

Topological Properties
Globularity: 0.0828197	Sterimol/B1: 2.51036	Sterimol/B2: 3.22159	Sterimol/B3: 5.4501
Sterimol/B4: 7.57544	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 538.31	Positive charged surface: 368.126	Negative charged surface: 170.184	Volume: 270.125
Hydrophobic surface: 452.254	Hydrophilic surface: 86.056

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.