MMsINC Database Search


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MMsINC code: MMs02335977

Type: Neutral
Formula: C₈H₉NO

SMILES:

O(CC=C)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2471 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -0.98461	SlogP: 1.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0281374	Sterimol/B1: 2.097	Sterimol/B2: 3.0673	Sterimol/B3: 3.75876
Sterimol/B4: 3.9827	Sterimol/L: 12.1889

Surface and Volume Properties
Accessible surface: 344.521	Positive charged surface: 221.365	Negative charged surface: 123.156	Volume: 145
Hydrophobic surface: 259.391	Hydrophilic surface: 85.13

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.