MMsINC Database Search


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

MMsINC code: MMs00216631

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc3OCCOc3cc2)ccc1

InChI:

InChI=1/C21H15N3O4/c25-20(13-6-7-16-18(12-13)27-10-9-26-16)23-15-4-1-3-14(11-15)21-24-19-17(28-21)5-2-8-22-19/h1-8,11-12H,9-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.305 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -7.37162	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0157499	Sterimol/B1: 2.49135	Sterimol/B2: 2.78125	Sterimol/B3: 3.31959
Sterimol/B4: 9.77184	Sterimol/L: 19.4062

Surface and Volume Properties
Accessible surface: 627.382	Positive charged surface: 401.828	Negative charged surface: 225.554	Volume: 334.375
Hydrophobic surface: 507.087	Hydrophilic surface: 120.295

Pharmacophoric Properties
Hydrogen bond donors: 1	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.