MMsINC Database Search


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MMsINC code: MMs02375985

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O(C(=O)c1n(O)c2c(cccc2)c1C#N)CC

InChI:

InChI=1/C12H10N2O3/c1-2-17-12(15)11-9(7-13)8-5-3-4-6-10(8)14(11)16/h3-6,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1818 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.50203	SlogP: 1.92698	Reactive groups: 0

Topological Properties
Globularity: 0.0128073	Sterimol/B1: 2.39109	Sterimol/B2: 2.42807	Sterimol/B3: 3.36429
Sterimol/B4: 6.81938	Sterimol/L: 14.3008

Surface and Volume Properties
Accessible surface: 441.221	Positive charged surface: 245.879	Negative charged surface: 189.929	Volume: 212.75
Hydrophobic surface: 270.303	Hydrophilic surface: 170.918

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.