MMsINC Database Search


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

MMsINC code: MMs00523214

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O2/c1-21-12-8-6-11(7-9-12)16(20)17-10-15-18-13-4-2-3-5-14(13)19-15/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3979 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.60081	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.0466205	Sterimol/B1: 1.969	Sterimol/B2: 3.72506	Sterimol/B3: 4.14407
Sterimol/B4: 7.39944	Sterimol/L: 16.5163

Surface and Volume Properties
Accessible surface: 537.082	Positive charged surface: 339.817	Negative charged surface: 197.265	Volume: 270.25
Hydrophobic surface: 430.763	Hydrophilic surface: 106.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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.