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MMsINC code: MMs00859823

Type: Ionized
Formula: C₂₀H₁₃N₄O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C20H14N4O2/c25-20(26)13-7-9-15(10-8-13)22-19-16-5-1-2-6-17(16)23-18(24-19)14-4-3-11-21-12-14/h1-12H,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0982 kcal/mol

Physical Properties
Molecular Weight: 341.35 g/mol	logS: -5.72337	SlogP: 2.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0360427	Sterimol/B1: 2.54995	Sterimol/B2: 2.92069	Sterimol/B3: 3.27457
Sterimol/B4: 11.6313	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 575.933	Positive charged surface: 310.76	Negative charged surface: 255.435	Volume: 319.125
Hydrophobic surface: 428.169	Hydrophilic surface: 147.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00859822
CHEMDIV-ZINC00947598