MMsINC Database Search


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MMsINC code: MMs00020828

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

O(C(=O)C)c1cccnc1

InChI:

InChI=1/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7977 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.48026	SlogP: 1.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0452115	Sterimol/B1: 2.53899	Sterimol/B2: 3.03589	Sterimol/B3: 3.34066
Sterimol/B4: 3.89575	Sterimol/L: 10.8547

Surface and Volume Properties
Accessible surface: 321.793	Positive charged surface: 210.667	Negative charged surface: 111.127	Volume: 131.75
Hydrophobic surface: 261.186	Hydrophilic surface: 60.607

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.