MMsINC Database Search


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MMsINC code: MMs00798116

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0639 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.74354	SlogP: 1.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0316454	Sterimol/B1: 3.43708	Sterimol/B2: 3.76232	Sterimol/B3: 3.93532
Sterimol/B4: 4.61727	Sterimol/L: 17.2958

Surface and Volume Properties
Accessible surface: 534.737	Positive charged surface: 334.578	Negative charged surface: 200.159	Volume: 268.75
Hydrophobic surface: 387.954	Hydrophilic surface: 146.783

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.