MMsINC Database Search


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

MMsINC code: MMs02698646

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

OC(=O)c1ccc(NC(=O)c2cnc(nc2C)-c2ccccc2)cc1

InChI:

InChI=1/C19H15N3O3/c1-12-16(11-20-17(21-12)13-5-3-2-4-6-13)18(23)22-15-9-7-14(8-10-15)19(24)25/h2-11H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6559 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -5.22618	SlogP: 3.40252	Reactive groups: 0

Topological Properties
Globularity: 0.00686651	Sterimol/B1: 2.13177	Sterimol/B2: 2.24074	Sterimol/B3: 2.93743
Sterimol/B4: 6.77745	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 581.837	Positive charged surface: 342.411	Negative charged surface: 234.415	Volume: 311.5
Hydrophobic surface: 440.389	Hydrophilic surface: 141.448

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

MMs02698647
PUBCHEM-ZINC00516108