MMsINC Database Search


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MMsINC code: MMs01690788

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)C(NC(=O)c1cc(ccc1)C#N)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H17N3O3/c1-26-20(25)18(10-15-12-22-17-8-3-2-7-16(15)17)23-19(24)14-6-4-5-13(9-14)11-21/h2-9,12,18,22H,10H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4787 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.40938	SlogP: 2.55365	Reactive groups: 0

Topological Properties
Globularity: 0.167334	Sterimol/B1: 2.03715	Sterimol/B2: 4.2199	Sterimol/B3: 4.62552
Sterimol/B4: 11.0167	Sterimol/L: 15.3099

Surface and Volume Properties
Accessible surface: 612.969	Positive charged surface: 358.708	Negative charged surface: 250.295	Volume: 330.25
Hydrophobic surface: 435.005	Hydrophilic surface: 177.964

Pharmacophoric Properties
Hydrogen bond donors: 2	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.