MMsINC Database Search


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MMsINC code: MMs01692611

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC(=O)NNC(=O)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C17H15N3O3/c1-12(21)19-20-17(22)11-23-16-8-6-15(7-9-16)14-4-2-13(10-18)3-5-14/h2-9H,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.269 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.67699	SlogP: 1.77138	Reactive groups: 0

Topological Properties
Globularity: 0.00298601	Sterimol/B1: 2.37519	Sterimol/B2: 2.37547	Sterimol/B3: 3.8159
Sterimol/B4: 4.70343	Sterimol/L: 21.9394

Surface and Volume Properties
Accessible surface: 577.199	Positive charged surface: 297.692	Negative charged surface: 268.435	Volume: 292.875
Hydrophobic surface: 374.06	Hydrophilic surface: 203.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.