MMsINC Database Search


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

MMsINC code: MMs03947046

Type: Neutral
Formula: C₂₃H₁₅N₃O₂

SMILES:

O=C/1Nc2c(N=C(\C\1=C/1\c3c(NC\1=O)cccc3)c1ccccc1)cccc2

InChI:

InChI=1/C23H15N3O2/c27-22-19(15-10-4-5-11-16(15)25-22)20-21(14-8-2-1-3-9-14)24-17-12-6-7-13-18(17)26-23(20)28/h1-13H,(H,25,27)(H,26,28)/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.176 kcal/mol

Physical Properties
Molecular Weight: 365.392 g/mol	logS: -6.60318	SlogP: 4.1654	Reactive groups: 0

Topological Properties
Globularity: 0.078061	Sterimol/B1: 2.86277	Sterimol/B2: 2.87045	Sterimol/B3: 4.68998
Sterimol/B4: 7.99223	Sterimol/L: 15.3955

Surface and Volume Properties
Accessible surface: 546.336	Positive charged surface: 323.05	Negative charged surface: 223.286	Volume: 334.75
Hydrophobic surface: 422.772	Hydrophilic surface: 123.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.