MMsINC Database Search


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MMsINC code: MMs00043541

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

o1cncc1-c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4994 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.94552	SlogP: 2.21328	Reactive groups: 0

Topological Properties
Globularity: 3.75615e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 2.42754
Sterimol/B4: 4.86866	Sterimol/L: 13.2041

Surface and Volume Properties
Accessible surface: 358.279	Positive charged surface: 215.21	Negative charged surface: 143.068	Volume: 163.375
Hydrophobic surface: 212.331	Hydrophilic surface: 145.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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.