MMsINC Database Search


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MMsINC code: MMs01320247

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC(=O)N1c2c(CC1C)cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C19H17N3O2/c1-13-10-14-6-2-5-9-17(14)22(13)18(23)11-24-19-15-7-3-4-8-16(15)20-12-21-19/h2-9,12-13H,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6834 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.89758	SlogP: 2.98637	Reactive groups: 0

Topological Properties
Globularity: 0.016791	Sterimol/B1: 2.21537	Sterimol/B2: 2.42339	Sterimol/B3: 3.60205
Sterimol/B4: 8.10308	Sterimol/L: 16.4567

Surface and Volume Properties
Accessible surface: 569.244	Positive charged surface: 356.238	Negative charged surface: 206.748	Volume: 305.75
Hydrophobic surface: 448.264	Hydrophilic surface: 120.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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.