MMsINC Database Search


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

MMsINC code: MMs00493862

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c(-c2ccccc2)c(nc1-c1ccccc1)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C20H15N3O3/c1-13-12-23(20(25)22-18(13)24)17-16(14-8-4-2-5-9-14)26-19(21-17)15-10-6-3-7-11-15/h2-12H,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9375 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -6.3545	SlogP: 3.9686	Reactive groups: 0

Topological Properties
Globularity: 0.0821946	Sterimol/B1: 2.2921	Sterimol/B2: 2.48196	Sterimol/B3: 6.11662
Sterimol/B4: 9.23991	Sterimol/L: 15.3346

Surface and Volume Properties
Accessible surface: 581.76	Positive charged surface: 314.614	Negative charged surface: 267.147	Volume: 321.125
Hydrophobic surface: 454.759	Hydrophilic surface: 127.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.