MMsINC Database Search


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MMsINC code: MMs03447452

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)NCc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C16H17N3O3/c20-15(21)14(10-12-6-2-1-3-7-12)19-16(22)18-11-13-8-4-5-9-17-13/h1-9,14H,10-11H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.565 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.09222	SlogP: 1.84307	Reactive groups: 1

Topological Properties
Globularity: 0.077564	Sterimol/B1: 2.54049	Sterimol/B2: 3.44008	Sterimol/B3: 3.55498
Sterimol/B4: 9.28731	Sterimol/L: 14.5791

Surface and Volume Properties
Accessible surface: 564.96	Positive charged surface: 345.965	Negative charged surface: 218.995	Volume: 284.125
Hydrophobic surface: 411.825	Hydrophilic surface: 153.135

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03447453
PUBCHEM-ZINC05927397