MMsINC Database Search


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MMsINC code: MMs03308565

Type: Neutral
Formula: C₁₀H₉N

SMILES:

N#C\C(=C\C)\c1ccccc1

InChI:

InChI=1/C10H9N/c1-2-9(8-11)10-6-4-3-5-7-10/h2-7H,1H3/b9-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2105 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.57203	SlogP: 2.61348	Reactive groups: 0

Topological Properties
Globularity: 0.196471	Sterimol/B1: 2.07223	Sterimol/B2: 2.3596	Sterimol/B3: 4.06327
Sterimol/B4: 6.34666	Sterimol/L: 10.1139

Surface and Volume Properties
Accessible surface: 349.502	Positive charged surface: 185.455	Negative charged surface: 164.047	Volume: 159.75
Hydrophobic surface: 260.724	Hydrophilic surface: 88.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.