MMsINC Database Search


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MMsINC code: MMs00135405

Type: Neutral
Formula: C₁₇H₉N₃O

SMILES:

O(c1cccc(C#N)c1C#N)c1c2ncccc2ccc1

InChI:

InChI=1/C17H9N3O/c18-10-13-5-2-7-15(14(13)11-19)21-16-8-1-4-12-6-3-9-20-17(12)16/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4545 kcal/mol

Physical Properties
Molecular Weight: 271.279 g/mol	logS: -4.45799	SlogP: 3.77047	Reactive groups: 0

Topological Properties
Globularity: 0.163409	Sterimol/B1: 2.4857	Sterimol/B2: 4.52058	Sterimol/B3: 5.17698
Sterimol/B4: 7.32825	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 497.767	Positive charged surface: 262.533	Negative charged surface: 230.831	Volume: 258.75
Hydrophobic surface: 349.534	Hydrophilic surface: 148.233

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.