MMsINC Database Search


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

MMsINC code: MMs00271137

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NC(C)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O2/c1-10(2)18-15(20)14(19)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.304 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.70937	SlogP: 1.35117	Reactive groups: 0

Topological Properties
Globularity: 0.0333844	Sterimol/B1: 2.60557	Sterimol/B2: 3.3242	Sterimol/B3: 3.83049
Sterimol/B4: 5.99661	Sterimol/L: 17.4172

Surface and Volume Properties
Accessible surface: 550.57	Positive charged surface: 351.916	Negative charged surface: 194.303	Volume: 272.125
Hydrophobic surface: 362.099	Hydrophilic surface: 188.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.