MMsINC Database Search


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MMsINC code: MMs02462235

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

O(\N=C/c1ncccc1)C(=O)C

InChI:

InChI=1/C8H8N2O2/c1-7(11)12-10-6-8-4-2-3-5-9-8/h2-6H,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5525 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -0.81646	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0107513	Sterimol/B1: 2.37495	Sterimol/B2: 2.37516	Sterimol/B3: 3.14079
Sterimol/B4: 5.27122	Sterimol/L: 11.9694

Surface and Volume Properties
Accessible surface: 359.634	Positive charged surface: 233.399	Negative charged surface: 126.236	Volume: 155.75
Hydrophobic surface: 263.415	Hydrophilic surface: 96.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.