MMsINC Database Search


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MMsINC code: MMs03313656

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(nc1)C1NC(=O)NC1=O

InChI:

InChI=1/C15H13N3O3/c19-14-13(17-15(20)18-14)12-7-6-11(8-16-12)21-9-10-4-2-1-3-5-10/h1-8,13H,9H2,(H2,17,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6184 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.62144	SlogP: 1.903	Reactive groups: 0

Topological Properties
Globularity: 0.0574485	Sterimol/B1: 3.00163	Sterimol/B2: 3.36478	Sterimol/B3: 3.77034
Sterimol/B4: 4.11218	Sterimol/L: 17.006

Surface and Volume Properties
Accessible surface: 516.38	Positive charged surface: 300.227	Negative charged surface: 216.153	Volume: 256.625
Hydrophobic surface: 344.329	Hydrophilic surface: 172.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.