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MMsINC code: MMs01865103

Type: Tautomer
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ncccn1)c1ccccc1

InChI:

InChI=1/C20H14N4O2/c25-18-16-10-5-4-9-15(16)17(13-23-20-21-11-6-12-22-20)19(26)24(18)14-7-2-1-3-8-14/h1-13H,(H,21,22,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.852 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.13615	SlogP: 3.1166	Reactive groups: 0

Topological Properties
Globularity: 0.0482965	Sterimol/B1: 3.14638	Sterimol/B2: 3.61041	Sterimol/B3: 3.7192
Sterimol/B4: 8.79641	Sterimol/L: 16.7729

Surface and Volume Properties
Accessible surface: 581.347	Positive charged surface: 337.171	Negative charged surface: 244.176	Volume: 315
Hydrophobic surface: 485.183	Hydrophilic surface: 96.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01865102
IBS-ZINC02440083