MMsINC Database Search


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MMsINC code: MMs00436047

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O1N=C(NC1=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0755 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -2.72126	SlogP: 1.0966	Reactive groups: 0

Topological Properties
Globularity: 0.00815573	Sterimol/B1: 2.37452	Sterimol/B2: 2.37461	Sterimol/B3: 2.70398
Sterimol/B4: 4.72297	Sterimol/L: 13.6551

Surface and Volume Properties
Accessible surface: 375.399	Positive charged surface: 219.674	Negative charged surface: 155.725	Volume: 168.875
Hydrophobic surface: 241.972	Hydrophilic surface: 133.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.