MMsINC Database Search


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MMsINC code: MMs02965442

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(C(=O)NCc1cccnc1)c1ccccc1NC(=O)C

InChI:

InChI=1/C16H15N3O3/c1-11(20)19-14-7-3-2-6-13(14)15(21)16(22)18-10-12-5-4-8-17-9-12/h2-9H,10H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9439 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.58157	SlogP: 1.8055	Reactive groups: 0

Topological Properties
Globularity: 0.0389639	Sterimol/B1: 1.969	Sterimol/B2: 3.43681	Sterimol/B3: 3.77572
Sterimol/B4: 8.98301	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 542.752	Positive charged surface: 348.787	Negative charged surface: 193.965	Volume: 279.625
Hydrophobic surface: 411.801	Hydrophilic surface: 130.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.