MMsINC Database Search


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MMsINC code: MMs00058860

Type: Neutral
Formula: C₉H₁₁N

SMILES:

Nc1ccc(cc1)\C=C\C

InChI:

InChI=1/C9H11N/c1-2-3-8-4-6-9(10)7-5-8/h2-7H,10H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6267 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -2.53285	SlogP: 2.3019	Reactive groups: 0

Topological Properties
Globularity: 0.00933382	Sterimol/B1: 2.37509	Sterimol/B2: 2.37539	Sterimol/B3: 3.54529
Sterimol/B4: 4.06915	Sterimol/L: 11.86

Surface and Volume Properties
Accessible surface: 350.109	Positive charged surface: 215.511	Negative charged surface: 134.598	Volume: 152.25
Hydrophobic surface: 273.393	Hydrophilic surface: 76.716

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