MMsINC Database Search


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MMsINC code: MMs01075771

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17N3O3/c1-11-17(12-6-2-4-8-14(12)21-11)19(25)13-7-3-5-9-15(13)22(18(19)24)10-16(20)23/h2-9,21,25H,10H2,1H3,(H2,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6172 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.05059	SlogP: 1.85562	Reactive groups: 0

Topological Properties
Globularity: 0.27047	Sterimol/B1: 2.1739	Sterimol/B2: 3.89174	Sterimol/B3: 4.68801
Sterimol/B4: 8.33314	Sterimol/L: 14.0467

Surface and Volume Properties
Accessible surface: 536.971	Positive charged surface: 327.609	Negative charged surface: 207.367	Volume: 310.25
Hydrophobic surface: 353.382	Hydrophilic surface: 183.589

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