MMsINC Database Search


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MMsINC code: MMs02680534

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O1c2cc(NC(=O)Cn3c4c(nc3)cccc4)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8411 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.65012	SlogP: 2.6701	Reactive groups: 0

Topological Properties
Globularity: 0.0864069	Sterimol/B1: 2.6347	Sterimol/B2: 3.94663	Sterimol/B3: 3.94725
Sterimol/B4: 6.55064	Sterimol/L: 16.0772

Surface and Volume Properties
Accessible surface: 524.323	Positive charged surface: 336.897	Negative charged surface: 187.426	Volume: 268.625
Hydrophobic surface: 405.164	Hydrophilic surface: 119.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.