MMsINC Database Search


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MMsINC code: MMs02082579

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N4O3/c1-11(21)19-13-4-6-14(7-5-13)20-16(23)15(22)18-10-12-3-2-8-17-9-12/h2-9H,10H2,1H3,(H,18,22)(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0768 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.47875	SlogP: 1.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0317342	Sterimol/B1: 2.67074	Sterimol/B2: 3.66579	Sterimol/B3: 3.78477
Sterimol/B4: 6.14273	Sterimol/L: 19.1406

Surface and Volume Properties
Accessible surface: 577.276	Positive charged surface: 377.187	Negative charged surface: 200.089	Volume: 291.5
Hydrophobic surface: 406.083	Hydrophilic surface: 171.193

Pharmacophoric Properties
Hydrogen bond donors: 3	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.