MMsINC Database Search


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MMsINC code: MMs01866825

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O\1c2c(ccc(O)c2CN(CC#N)CC#N)C(=O)/C/1=C/c1ccccc1C

InChI:

InChI=1/C21H17N3O3/c1-14-4-2-3-5-15(14)12-19-20(26)16-6-7-18(25)17(21(16)27-19)13-24(10-8-22)11-9-23/h2-7,12,25H,10-11,13H2,1H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.849 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.28665	SlogP: 3.43239	Reactive groups: 1

Topological Properties
Globularity: 0.0963074	Sterimol/B1: 3.9483	Sterimol/B2: 4.4653	Sterimol/B3: 5.05542
Sterimol/B4: 7.10332	Sterimol/L: 14.1577

Surface and Volume Properties
Accessible surface: 585.402	Positive charged surface: 330.589	Negative charged surface: 254.814	Volume: 340.5
Hydrophobic surface: 362.078	Hydrophilic surface: 223.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.