MMsINC Database Search


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MMsINC code: MMs02614981

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O=C1N2CCc3c2c(C=C1C#N)ccc3

InChI:

InChI=1/C12H8N2O/c13-7-10-6-9-3-1-2-8-4-5-14(11(8)9)12(10)15/h1-3,6H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5827 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.68003	SlogP: 1.49625	Reactive groups: 0

Topological Properties
Globularity: 0.0287609	Sterimol/B1: 2.38028	Sterimol/B2: 2.3815	Sterimol/B3: 2.6153
Sterimol/B4: 6.6379	Sterimol/L: 11.9687

Surface and Volume Properties
Accessible surface: 379.521	Positive charged surface: 219.701	Negative charged surface: 159.82	Volume: 186.25
Hydrophobic surface: 262.242	Hydrophilic surface: 117.279

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.