MMsINC Database Search


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

MMsINC code: MMs03481791

Type: Ionized
Formula: C₁₅H₉N₄O₄-

SMILES:

Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)c1ccncc1

InChI:

InChI=1/C15H10N4O4/c20-13(8-3-5-16-6-4-8)19-18-12-10-7-9(15(22)23)1-2-11(10)17-14(12)21/h1-7,17,21H,(H,22,23)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8613 kcal/mol

Physical Properties
Molecular Weight: 309.261 g/mol	logS: -2.81995	SlogP: 1.5561	Reactive groups: 0

Topological Properties
Globularity: 0.0871768	Sterimol/B1: 3.96455	Sterimol/B2: 4.60192	Sterimol/B3: 4.93465
Sterimol/B4: 5.8491	Sterimol/L: 15.2583

Surface and Volume Properties
Accessible surface: 531.439	Positive charged surface: 264.861	Negative charged surface: 260.558	Volume: 263
Hydrophobic surface: 316.349	Hydrophilic surface: 215.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03481790
PUBCHEM-ZINC05997762