MMsINC Database Search


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MMsINC code: MMs01484649

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)C(C#N)C

InChI:

InChI=1/C13H10N2O2/c1-9(8-14)17-13(16)12-7-6-10-4-2-3-5-11(10)15-12/h2-7,9H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6531 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.21265	SlogP: 2.30368	Reactive groups: 0

Topological Properties
Globularity: 0.0383385	Sterimol/B1: 2.052	Sterimol/B2: 4.14682	Sterimol/B3: 4.51944
Sterimol/B4: 4.55609	Sterimol/L: 14.0576

Surface and Volume Properties
Accessible surface: 454.254	Positive charged surface: 237.446	Negative charged surface: 211.63	Volume: 215.625
Hydrophobic surface: 294.577	Hydrophilic surface: 159.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.