MMsINC Database Search


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

MMsINC code: MMs00532932

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C(C(=O)NCc1ccncc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O2/c20-15(13-10-18-14-4-2-1-3-12(13)14)16(21)19-9-11-5-7-17-8-6-11/h1-8,10,18H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5401 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.66202	SlogP: 2.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0393359	Sterimol/B1: 2.53182	Sterimol/B2: 3.62196	Sterimol/B3: 3.62313
Sterimol/B4: 6.10856	Sterimol/L: 16.8085

Surface and Volume Properties
Accessible surface: 521.024	Positive charged surface: 318.49	Negative charged surface: 196.691	Volume: 263.25
Hydrophobic surface: 379.304	Hydrophilic surface: 141.72

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.