MMsINC Database Search


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

MMsINC code: MMs01733331

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H11N3O3/c1-17-13(19)10(12(18)16-14(17)20)6-8-7-15-11-5-3-2-4-9(8)11/h2-7,15H,1H3,(H,16,18,20)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5009 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -2.99501	SlogP: 1.2595	Reactive groups: 0

Topological Properties
Globularity: 0.0457555	Sterimol/B1: 2.94537	Sterimol/B2: 3.0444	Sterimol/B3: 3.12905
Sterimol/B4: 4.94863	Sterimol/L: 14.7537

Surface and Volume Properties
Accessible surface: 465.449	Positive charged surface: 280.638	Negative charged surface: 179.135	Volume: 237.5
Hydrophobic surface: 289	Hydrophilic surface: 176.449

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.