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MMsINC code: MMs02050943

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

OC(=O)c1ccccc1/C(=N\Nc1ncnc2c1cccc2)/C

InChI:

InChI=1/C17H14N4O2/c1-11(12-6-2-3-7-13(12)17(22)23)20-21-16-14-8-4-5-9-15(14)18-10-19-16/h2-10H,1H3,(H,22,23)(H,18,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4792 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.34327	SlogP: 3.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0732839	Sterimol/B1: 2.56463	Sterimol/B2: 2.57538	Sterimol/B3: 4.98465
Sterimol/B4: 6.75423	Sterimol/L: 16.277

Surface and Volume Properties
Accessible surface: 549.13	Positive charged surface: 320.36	Negative charged surface: 223.524	Volume: 286.5
Hydrophobic surface: 382.379	Hydrophilic surface: 166.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02050944
IFLAB-ZINC04387669