MMsINC Database Search


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MMsINC code: MMs00108257

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O1C(=N\C(=C\Nc2ncccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C15H11N3O2/c19-15-12(10-17-13-8-4-5-9-16-13)18-14(20-15)11-6-2-1-3-7-11/h1-10H,(H,16,17)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3244 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -3.69978	SlogP: 2.3385	Reactive groups: 0

Topological Properties
Globularity: 1.51432e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10007	Sterimol/B3: 3.27766
Sterimol/B4: 6.59149	Sterimol/L: 16.7582

Surface and Volume Properties
Accessible surface: 503.175	Positive charged surface: 275.532	Negative charged surface: 227.642	Volume: 248.75
Hydrophobic surface: 379.155	Hydrophilic surface: 124.02

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.