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MMsINC code: MMs01249122

Type: Neutral
Formula: C₁₈H₁₄N₄O₄

SMILES:

OC(=O)c1cc(Nc2nc(ncc2)Nc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-3-1-5-13(9-11)20-15-7-8-19-18(22-15)21-14-6-2-4-12(10-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3646 kcal/mol

Physical Properties
Molecular Weight: 350.334 g/mol	logS: -4.38018	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0420168	Sterimol/B1: 2.14352	Sterimol/B2: 3.34588	Sterimol/B3: 4.61946
Sterimol/B4: 6.59412	Sterimol/L: 18.6386

Surface and Volume Properties
Accessible surface: 597.916	Positive charged surface: 362.881	Negative charged surface: 235.035	Volume: 313.5
Hydrophobic surface: 345.297	Hydrophilic surface: 252.619

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

MMs01249123
ENAMINE-ZINC02273586