MMsINC Database Search


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MMsINC code: MMs00920281

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H13N3O3/c20-14-6-2-1-5-12(14)15-8-13(19-22-15)16(21)18-10-11-4-3-7-17-9-11/h1-9,20H,10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9494 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.87327	SlogP: 2.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0338852	Sterimol/B1: 2.59069	Sterimol/B2: 3.01272	Sterimol/B3: 3.78975
Sterimol/B4: 5.28258	Sterimol/L: 18.2348

Surface and Volume Properties
Accessible surface: 546.361	Positive charged surface: 332.844	Negative charged surface: 213.518	Volume: 271.5
Hydrophobic surface: 399.598	Hydrophilic surface: 146.763

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: no related molecules available.