MMsINC Database Search


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MMsINC code: MMs00074254

Type: Neutral
Formula: C₁₂H₇N₃

SMILES:

[nH]1cc(c2c1cccc2)C=C(C#N)C#N

InChI:

InChI=1/C12H7N3/c13-6-9(7-14)5-10-8-15-12-4-2-1-3-11(10)12/h1-5,8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0033 kcal/mol

Physical Properties
Molecular Weight: 193.209 g/mol	logS: -2.91849	SlogP: 2.59847	Reactive groups: 0

Topological Properties
Globularity: 0.00990951	Sterimol/B1: 2.42885	Sterimol/B2: 2.48227	Sterimol/B3: 2.64579
Sterimol/B4: 5.67679	Sterimol/L: 13.0949

Surface and Volume Properties
Accessible surface: 397.048	Positive charged surface: 181.782	Negative charged surface: 209.913	Volume: 189.875
Hydrophobic surface: 212.469	Hydrophilic surface: 184.579

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.