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MMsINC code: MMs01830451

Type: Neutral
Formula: C₁₉H₁₆N₄O₄

SMILES:

OC(=O)c1ccccc1Nc1nc(nc(c1)C)Nc1ccccc1C(O)=O

InChI:

InChI=1/C19H16N4O4/c1-11-10-16(21-14-8-4-2-6-12(14)17(24)25)23-19(20-11)22-15-9-5-3-7-13(15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2657 kcal/mol

Physical Properties
Molecular Weight: 364.361 g/mol	logS: -4.69357	SlogP: 3.66862	Reactive groups: 0

Topological Properties
Globularity: 0.0958019	Sterimol/B1: 2.29766	Sterimol/B2: 3.75497	Sterimol/B3: 5.48603
Sterimol/B4: 7.69171	Sterimol/L: 16.7988

Surface and Volume Properties
Accessible surface: 604.813	Positive charged surface: 367.74	Negative charged surface: 237.073	Volume: 327.125
Hydrophobic surface: 379.657	Hydrophilic surface: 225.156

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

MMs01830452
IBS-ZINC02315199