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IBS-ZINC02315199

MMsINC code: MMs01830452

Type: Ionized
Formula: C₁₉H₁₄N₄O₄-2

SMILES:

O=C([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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0872 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -5.21447	SlogP: 0.99922	Reactive groups: 0

Topological Properties
Globularity: 0.0452558	Sterimol/B1: 1.969	Sterimol/B2: 3.64861	Sterimol/B3: 4.13209
Sterimol/B4: 8.61032	Sterimol/L: 17.7797

Surface and Volume Properties
Accessible surface: 605.061	Positive charged surface: 299.656	Negative charged surface: 305.405	Volume: 324.375
Hydrophobic surface: 395.046	Hydrophilic surface: 210.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs01830451
IBS-ZINC02315199