MMsINC Database Search


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MMsINC code: MMs02087849

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)Nc1cccnc1

InChI:

InChI=1/C16H17N3O3/c20-15(19-13-7-4-8-17-11-13)9-14(16(21)22)18-10-12-5-2-1-3-6-12/h1-8,11,14,18H,9-10H2,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.829 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -1.74143	SlogP: 1.9196	Reactive groups: 0

Topological Properties
Globularity: 0.084953	Sterimol/B1: 2.5905	Sterimol/B2: 3.23555	Sterimol/B3: 4.028
Sterimol/B4: 9.67914	Sterimol/L: 14.5665

Surface and Volume Properties
Accessible surface: 553.959	Positive charged surface: 368.007	Negative charged surface: 185.952	Volume: 284.75
Hydrophobic surface: 409.182	Hydrophilic surface: 144.777

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.