MMsINC Database Search


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MMsINC code: MMs00004523

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

Oc1ccc(cc1)C=C(C#N)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6261 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.26664	SlogP: 1.82277	Reactive groups: 0

Topological Properties
Globularity: 0.0418629	Sterimol/B1: 2.097	Sterimol/B2: 3.46922	Sterimol/B3: 3.67246
Sterimol/B4: 4.77243	Sterimol/L: 12.6067

Surface and Volume Properties
Accessible surface: 366.32	Positive charged surface: 182.371	Negative charged surface: 183.95	Volume: 165
Hydrophobic surface: 173.437	Hydrophilic surface: 192.883

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.