MMsINC Database Search


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MMsINC code: MMs02109166

Type: Neutral
Formula: C₉H₆N₂O

SMILES:

Oc1c(cc(cc1C#N)C)C#N

InChI:

InChI=1/C9H6N2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1191 kcal/mol

Physical Properties
Molecular Weight: 158.16 g/mol	logS: -2.19871	SlogP: 1.44399	Reactive groups: 0

Topological Properties
Globularity: 0.0282973	Sterimol/B1: 2.04042	Sterimol/B2: 2.49759	Sterimol/B3: 5.3867
Sterimol/B4: 5.38773	Sterimol/L: 9.39353

Surface and Volume Properties
Accessible surface: 350.765	Positive charged surface: 180.832	Negative charged surface: 169.933	Volume: 153.625
Hydrophobic surface: 159.045	Hydrophilic surface: 191.72

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.