MMsINC Database Search


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MMsINC code: MMs02613802

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(nc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)13-6-7-15(17-8-13)14-9-18-19(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4877 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.58927	SlogP: 2.958	Reactive groups: 0

Topological Properties
Globularity: 0.0584779	Sterimol/B1: 2.24961	Sterimol/B2: 3.53013	Sterimol/B3: 4.28184
Sterimol/B4: 5.36257	Sterimol/L: 16.9358

Surface and Volume Properties
Accessible surface: 522.154	Positive charged surface: 320.494	Negative charged surface: 201.66	Volume: 264.25
Hydrophobic surface: 376.757	Hydrophilic surface: 145.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs02613803
PEAKDALE-ZINC01504725