MMsINC Database Search


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MMsINC code: MMs00107073

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2nc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13N3O3/c1-10-5-4-8-13(17-10)18-14(20)9-19-15(21)11-6-2-3-7-12(11)16(19)22/h2-8H,9H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0783 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.29767	SlogP: 1.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0682096	Sterimol/B1: 2.01628	Sterimol/B2: 3.87724	Sterimol/B3: 4.11369
Sterimol/B4: 7.06273	Sterimol/L: 15.7991

Surface and Volume Properties
Accessible surface: 529.46	Positive charged surface: 306.391	Negative charged surface: 223.069	Volume: 270.375
Hydrophobic surface: 395.062	Hydrophilic surface: 134.398

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.