MMsINC Database Search


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MMsINC code: MMs01011447

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C(O)=O)n[nH]c2-c1ccc(cc1)C

InChI:

InChI=1/C21H15N3O4/c1-11-2-4-13(5-3-11)18-17-15(21(27)28)10-16(22-19(17)24-23-18)12-6-8-14(9-7-12)20(25)26/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.982 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -6.8496	SlogP: 3.99672	Reactive groups: 0

Topological Properties
Globularity: 0.0211744	Sterimol/B1: 3.27669	Sterimol/B2: 3.52095	Sterimol/B3: 3.68328
Sterimol/B4: 6.27227	Sterimol/L: 19.6497

Surface and Volume Properties
Accessible surface: 608.875	Positive charged surface: 347.852	Negative charged surface: 251.207	Volume: 335.125
Hydrophobic surface: 355.859	Hydrophilic surface: 253.016

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs01011449
CHEMDIV-ZINC06749001