MMsINC Database Search


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MMsINC code: MMs00446151

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

OC=1c2c(N(C)C(=O)C=1C#N)cccc2

InChI:

InChI=1/C11H8N2O2/c1-13-9-5-3-2-4-7(9)10(14)8(6-12)11(13)15/h2-5,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7304 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.17024	SlogP: 1.45568	Reactive groups: 0

Topological Properties
Globularity: 0.0140616	Sterimol/B1: 2.09913	Sterimol/B2: 2.11184	Sterimol/B3: 2.51301
Sterimol/B4: 7.29477	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 373.07	Positive charged surface: 217.484	Negative charged surface: 155.586	Volume: 183.375
Hydrophobic surface: 233.162	Hydrophilic surface: 139.908

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.