MMsINC Database Search


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MMsINC code: MMs02999104

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

O=C(NO)c1ccc(cc1)C#N

InChI:

InChI=1/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0724 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -1.79132	SlogP: 0.677284	Reactive groups: 0

Topological Properties
Globularity: 1.74566e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09799	Sterimol/B3: 2.80614
Sterimol/B4: 4.87777	Sterimol/L: 12.7788

Surface and Volume Properties
Accessible surface: 340.33	Positive charged surface: 165.019	Negative charged surface: 175.311	Volume: 146.75
Hydrophobic surface: 141.298	Hydrophilic surface: 199.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.