MMsINC Database Search


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MMsINC code: MMs00499229

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)c1ccc(cc1)C#N

InChI:

InChI=1/C17H13N3O2/c18-10-9-13-1-5-15(6-2-13)20-17(21)12-22-16-7-3-14(11-19)4-8-16/h1-8H,9,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7855 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.19502	SlogP: 2.64184	Reactive groups: 0

Topological Properties
Globularity: 0.0170803	Sterimol/B1: 2.85756	Sterimol/B2: 2.98064	Sterimol/B3: 3.64088
Sterimol/B4: 5.02117	Sterimol/L: 20.3829

Surface and Volume Properties
Accessible surface: 564.842	Positive charged surface: 313.448	Negative charged surface: 251.394	Volume: 280.75
Hydrophobic surface: 355.297	Hydrophilic surface: 209.545

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.