MMsINC Database Search


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MMsINC code: MMs02658514

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

[nH]1cc(c2c1cccc2CC#N)CC#N

InChI:

InChI=1/C12H9N3/c13-6-4-9-2-1-3-11-12(9)10(5-7-14)8-15-11/h1-3,8,15H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2542 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -2.49958	SlogP: 2.30001	Reactive groups: 0

Topological Properties
Globularity: 0.156485	Sterimol/B1: 3.97512	Sterimol/B2: 4.37271	Sterimol/B3: 4.4048
Sterimol/B4: 5.0709	Sterimol/L: 10.6326

Surface and Volume Properties
Accessible surface: 395.303	Positive charged surface: 205.665	Negative charged surface: 186.055	Volume: 193.625
Hydrophobic surface: 197.591	Hydrophilic surface: 197.712

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.