MMsINC Database Search


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MMsINC code: MMs02657893

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

O=C1N(c2ccccc2)C(=O)Nc2ncccc12

InChI:

InChI=1/C13H9N3O2/c17-12-10-7-4-8-14-11(10)15-13(18)16(12)9-5-2-1-3-6-9/h1-8H,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5237 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -2.70889	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0865657	Sterimol/B1: 3.59747	Sterimol/B2: 3.62215	Sterimol/B3: 3.62341
Sterimol/B4: 4.62491	Sterimol/L: 14.1145

Surface and Volume Properties
Accessible surface: 434.971	Positive charged surface: 253.491	Negative charged surface: 181.48	Volume: 215.875
Hydrophobic surface: 309.52	Hydrophilic surface: 125.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.