MMsINC Database Search


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

MMsINC code: MMs02965900

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3C(=O)N)C1=O)c(cnc2C)CO

InChI:

InChI=1/C18H15N3O5/c1-9-15-12(10(8-22)7-20-9)6-13(18(25)26-15)17(24)21-14-5-3-2-4-11(14)16(19)23/h2-7,22H,8H2,1H3,(H2,19,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4035 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.85541	SlogP: 1.18872	Reactive groups: 0

Topological Properties
Globularity: 0.0134426	Sterimol/B1: 1.969	Sterimol/B2: 2.6051	Sterimol/B3: 2.97333
Sterimol/B4: 8.49126	Sterimol/L: 15.9485

Surface and Volume Properties
Accessible surface: 572.529	Positive charged surface: 367.203	Negative charged surface: 205.327	Volume: 310.25
Hydrophobic surface: 344.091	Hydrophilic surface: 228.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.