MMsINC Database Search


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MMsINC code: MMs01058751

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C)c1cc2c3N(C)C(=O)N(C(=O)c3n(c2cc1)C)c1ccccc1

InChI:

InChI=1/C19H17N3O3/c1-20-15-10-9-13(25-3)11-14(15)16-17(20)18(23)22(19(24)21(16)2)12-7-5-4-6-8-12/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2003 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.93699	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0417979	Sterimol/B1: 1.98077	Sterimol/B2: 3.6115	Sterimol/B3: 3.6339
Sterimol/B4: 8.30548	Sterimol/L: 17.8966

Surface and Volume Properties
Accessible surface: 562.555	Positive charged surface: 376.811	Negative charged surface: 180.583	Volume: 314
Hydrophobic surface: 492.866	Hydrophilic surface: 69.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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.