MMsINC Database Search


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MMsINC code: MMs02617945

Type: Neutral
Formula: C₁₄H₉N₃O

SMILES:

O=C1N2CCCc3c2c(ccc3)C1=C(C#N)C#N

InChI:

InChI=1/C14H9N3O/c15-7-10(8-16)12-11-5-1-3-9-4-2-6-17(13(9)11)14(12)18/h1,3,5H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3303 kcal/mol

Physical Properties
Molecular Weight: 235.246 g/mol	logS: -3.26876	SlogP: 1.78014	Reactive groups: 0

Topological Properties
Globularity: 0.0364006	Sterimol/B1: 2.55629	Sterimol/B2: 2.71258	Sterimol/B3: 3.01705
Sterimol/B4: 7.56218	Sterimol/L: 11.5953

Surface and Volume Properties
Accessible surface: 426.071	Positive charged surface: 241.741	Negative charged surface: 184.33	Volume: 220.125
Hydrophobic surface: 254.326	Hydrophilic surface: 171.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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.