MMsINC Database Search


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MMsINC code: MMs00011516

Type: Neutral
Formula: C₈H₇NO

SMILES:

O=C=NCc1ccccc1

InChI:

InChI=1/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6052 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.25923	SlogP: 1.7888	Reactive groups: 1

Topological Properties
Globularity: 0.0736765	Sterimol/B1: 2.72229	Sterimol/B2: 2.92926	Sterimol/B3: 3.52382
Sterimol/B4: 4.12204	Sterimol/L: 10.9924

Surface and Volume Properties
Accessible surface: 323.776	Positive charged surface: 178.898	Negative charged surface: 144.878	Volume: 135.375
Hydrophobic surface: 219.406	Hydrophilic surface: 104.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.