MMsINC Database Search


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MMsINC code: MMs00981684

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)c2c3n(nc2)C=CC=C3)ccc1

InChI:

InChI=1/C16H13N3O2/c1-11(20)12-5-4-6-13(9-12)18-16(21)14-10-17-19-8-3-2-7-15(14)19/h2-10H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1714 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.0509	SlogP: 2.8355	Reactive groups: 0

Topological Properties
Globularity: 0.0194936	Sterimol/B1: 2.4022	Sterimol/B2: 2.52807	Sterimol/B3: 3.039
Sterimol/B4: 6.6498	Sterimol/L: 15.5363

Surface and Volume Properties
Accessible surface: 510.779	Positive charged surface: 274.864	Negative charged surface: 235.915	Volume: 265.125
Hydrophobic surface: 414.979	Hydrophilic surface: 95.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.