MMsINC Database Search


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MMsINC code: MMs00830006

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(C(=O)CC1)c1cc(ccc1)C(=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9303 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.80408	SlogP: 1.9873	Reactive groups: 0

Topological Properties
Globularity: 0.0229582	Sterimol/B1: 3.48895	Sterimol/B2: 3.5913	Sterimol/B3: 4.58883
Sterimol/B4: 5.25101	Sterimol/L: 16.5836

Surface and Volume Properties
Accessible surface: 523.946	Positive charged surface: 306.606	Negative charged surface: 217.34	Volume: 269.125
Hydrophobic surface: 390.685	Hydrophilic surface: 133.261

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.