MMsINC Database Search


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MMsINC code: MMs00828816

Type: Neutral
Formula: C₁₄H₉N₃

SMILES:

[nH]1cccc1\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C14H9N3/c15-9-11-3-5-12(6-4-11)13(10-16)8-14-2-1-7-17-14/h1-8,17H/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2041 kcal/mol

Physical Properties
Molecular Weight: 219.247 g/mol	logS: -2.96619	SlogP: 2.95057	Reactive groups: 0

Topological Properties
Globularity: 0.14558	Sterimol/B1: 2.50087	Sterimol/B2: 3.04453	Sterimol/B3: 3.86741
Sterimol/B4: 8.49028	Sterimol/L: 12.5279

Surface and Volume Properties
Accessible surface: 437.151	Positive charged surface: 211.707	Negative charged surface: 225.443	Volume: 220.125
Hydrophobic surface: 262.031	Hydrophilic surface: 175.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.