MMsINC Database Search


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

MMsINC code: MMs00582831

Type: Ionized
Formula: C₁₅H₁₀N₅O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cc(ncc1)-n1cnnc1

InChI:

InChI=1/C15H11N5O3/c21-14(19-12-4-2-1-3-11(12)15(22)23)10-5-6-16-13(7-10)20-8-17-18-9-20/h1-9H,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0573 kcal/mol

Physical Properties
Molecular Weight: 308.277 g/mol	logS: -2.95421	SlogP: 0.2781	Reactive groups: 0

Topological Properties
Globularity: 0.0078939	Sterimol/B1: 2.46738	Sterimol/B2: 2.59818	Sterimol/B3: 3.45746
Sterimol/B4: 5.89379	Sterimol/L: 16.5827

Surface and Volume Properties
Accessible surface: 511.523	Positive charged surface: 280.417	Negative charged surface: 231.106	Volume: 271.75
Hydrophobic surface: 333.526	Hydrophilic surface: 177.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs00582830
CHEMBLOCK-ZINC06668580