MMsINC Database Search


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MMsINC code: MMs00064224

Type: Neutral
Formula: C₈H₉NO

SMILES:

O(C=C)c1ccc(N)cc1

InChI:

InChI=1/C8H9NO/c1-2-10-8-5-3-7(9)4-6-8/h2-6H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3071 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.32759	SlogP: 1.7911	Reactive groups: 1

Topological Properties
Globularity: 0.000430119	Sterimol/B1: 2.097	Sterimol/B2: 2.21415	Sterimol/B3: 3.67209
Sterimol/B4: 4.00953	Sterimol/L: 11.7227

Surface and Volume Properties
Accessible surface: 330.506	Positive charged surface: 186.518	Negative charged surface: 143.988	Volume: 141
Hydrophobic surface: 228.403	Hydrophilic surface: 102.103

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.