MMsINC Database Search


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MMsINC code: MMs02323058

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

Nc1cc(ccc1)C(=C(C#N)C#N)C

InChI:

InChI=1/C11H9N3/c1-8(10(6-12)7-13)9-3-2-4-11(14)5-9/h2-5H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8582 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -2.67987	SlogP: 2.08947	Reactive groups: 0

Topological Properties
Globularity: 0.149125	Sterimol/B1: 2.48721	Sterimol/B2: 3.05702	Sterimol/B3: 5.07799
Sterimol/B4: 5.37829	Sterimol/L: 11.9558

Surface and Volume Properties
Accessible surface: 396.931	Positive charged surface: 216.784	Negative charged surface: 180.147	Volume: 189.125
Hydrophobic surface: 201.638	Hydrophilic surface: 195.293

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.