MMsINC Database Search


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MMsINC code: MMs01753820

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

Oc1ccccc1\C=N\N1C(=Nc2c(cccc2)C1=O)CCC

InChI:

InChI=1/C18H17N3O2/c1-2-7-17-20-15-10-5-4-9-14(15)18(23)21(17)19-12-13-8-3-6-11-16(13)22/h3-6,8-12,22H,2,7H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9854 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.455	SlogP: 3.7122	Reactive groups: 0

Topological Properties
Globularity: 0.069009	Sterimol/B1: 2.27626	Sterimol/B2: 3.39859	Sterimol/B3: 4.05392
Sterimol/B4: 9.80399	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 573.539	Positive charged surface: 361.904	Negative charged surface: 211.635	Volume: 300
Hydrophobic surface: 469.151	Hydrophilic surface: 104.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.