MMsINC Database Search


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

MMsINC code: MMs00834164

Type: Neutral
Formula: C₁₄H₁₁N₃O₄

SMILES:

O=C1N(C(Cc2[nH]cnc2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C14H11N3O4/c18-12-9-3-1-2-4-10(9)13(19)17(12)11(14(20)21)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3913 kcal/mol

Physical Properties
Molecular Weight: 285.259 g/mol	logS: -2.51708	SlogP: 0.70157	Reactive groups: 0

Topological Properties
Globularity: 0.177604	Sterimol/B1: 3.52795	Sterimol/B2: 4.3036	Sterimol/B3: 5.30203
Sterimol/B4: 5.59092	Sterimol/L: 12.0047

Surface and Volume Properties
Accessible surface: 471.955	Positive charged surface: 284.891	Negative charged surface: 187.064	Volume: 245.625
Hydrophobic surface: 295.815	Hydrophilic surface: 176.14

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00834165
CHEMDIV-ZINC00130002