MMsINC Database Search


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MMsINC code: MMs03107987

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)CNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17N3O3/c24-16-10-8-14(9-11-16)12-22-23-19(25)13-21-20(26)18-7-3-5-15-4-1-2-6-17(15)18/h1-12,24H,13H2,(H,21,26)(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.978 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.22665	SlogP: 2.4255	Reactive groups: 0

Topological Properties
Globularity: 0.00222296	Sterimol/B1: 2.097	Sterimol/B2: 2.72693	Sterimol/B3: 3.4818
Sterimol/B4: 6.04955	Sterimol/L: 21.4849

Surface and Volume Properties
Accessible surface: 634.689	Positive charged surface: 359.571	Negative charged surface: 264.047	Volume: 328.5
Hydrophobic surface: 461.788	Hydrophilic surface: 172.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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.