MMsINC Database Search


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MMsINC code: MMs00056530

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

O=C1Nc2c(C=C1C#N)cccc2

InChI:

InChI=1/C10H6N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1056 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.60215	SlogP: 1.54568	Reactive groups: 0

Topological Properties
Globularity: 1.2229e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.06026
Sterimol/B4: 4.89069	Sterimol/L: 11.8152

Surface and Volume Properties
Accessible surface: 348.569	Positive charged surface: 175.277	Negative charged surface: 173.292	Volume: 160
Hydrophobic surface: 204.397	Hydrophilic surface: 144.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.