MMsINC Database Search


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MMsINC code: MMs00088307

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O(C)c1cc\2c(NC(=O)/C/2=N\O)cc1

InChI:

InChI=1/C9H8N2O3/c1-14-5-2-3-7-6(4-5)8(11-13)9(12)10-7/h2-4,13H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1185 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -1.90632	SlogP: 0.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0106027	Sterimol/B1: 2.37474	Sterimol/B2: 2.37536	Sterimol/B3: 4.37578
Sterimol/B4: 4.88665	Sterimol/L: 12.0891

Surface and Volume Properties
Accessible surface: 372.768	Positive charged surface: 239.335	Negative charged surface: 133.433	Volume: 168.25
Hydrophobic surface: 197.082	Hydrophilic surface: 175.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.