MMsINC Database Search


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MMsINC code: MMs00245161

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1cccc1C(=O)Nc1ncc(NC(=O)Cc2ccccc2)c(c1)C

InChI:

InChI=1/C19H17N3O3/c1-13-10-17(22-19(24)16-8-5-9-25-16)20-12-15(13)21-18(23)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.477 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.35149	SlogP: 3.41649	Reactive groups: 0

Topological Properties
Globularity: 0.0332817	Sterimol/B1: 2.04868	Sterimol/B2: 3.75917	Sterimol/B3: 3.76322
Sterimol/B4: 8.63272	Sterimol/L: 18.5626

Surface and Volume Properties
Accessible surface: 612.461	Positive charged surface: 366.5	Negative charged surface: 245.962	Volume: 318.75
Hydrophobic surface: 510.206	Hydrophilic surface: 102.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.