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MMsINC code: MMs00856150

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(O)=O)cccc3)C

InChI:

InChI=1/C19H14N4O4/c1-27-19(26)14-15-17(22-13-5-3-2-4-12(13)21-15)23(16(14)20)11-8-6-10(7-9-11)18(24)25/h2-9H,20H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.904 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -4.75354	SlogP: 2.6407	Reactive groups: 0

Topological Properties
Globularity: 0.0522779	Sterimol/B1: 2.27451	Sterimol/B2: 3.14116	Sterimol/B3: 3.7034
Sterimol/B4: 11.4834	Sterimol/L: 15.3511

Surface and Volume Properties
Accessible surface: 603.529	Positive charged surface: 360.757	Negative charged surface: 242.772	Volume: 319.75
Hydrophobic surface: 384.5	Hydrophilic surface: 219.029

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00856151
CHEMDIV-ZINC00636262