MMsINC Database Search


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MMsINC code: MMs00486149

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(/C(=O)N1CCCCC1)\C#N

InChI:

InChI=1/C16H15N3O2/c17-10-12(16(21)19-8-4-1-5-9-19)14-11-6-2-3-7-13(11)18-15(14)20/h2-3,6-7H,1,4-5,8-9H2,(H,18,20)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6027 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.43247	SlogP: 1.92838	Reactive groups: 0

Topological Properties
Globularity: 0.119274	Sterimol/B1: 3.53685	Sterimol/B2: 3.80448	Sterimol/B3: 4.68054
Sterimol/B4: 5.77763	Sterimol/L: 14.5133

Surface and Volume Properties
Accessible surface: 487.297	Positive charged surface: 296.213	Negative charged surface: 191.084	Volume: 264.875
Hydrophobic surface: 343.127	Hydrophilic surface: 144.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.