MMsINC Database Search


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MMsINC code: MMs00448810

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O=C1N(NC(=O)C1)c1ccccc1

InChI:

InChI=1/C9H8N2O2/c12-8-6-9(13)11(10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1089 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.79623	SlogP: 0.4545	Reactive groups: 0

Topological Properties
Globularity: 0.0118145	Sterimol/B1: 2.37863	Sterimol/B2: 2.38346	Sterimol/B3: 3.62976
Sterimol/B4: 3.99635	Sterimol/L: 11.4896

Surface and Volume Properties
Accessible surface: 349.672	Positive charged surface: 179.466	Negative charged surface: 170.205	Volume: 161.5
Hydrophobic surface: 234.395	Hydrophilic surface: 115.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.