MMsINC Database Search


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MMsINC code: MMs03538995

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

OC(=O)Cc1ccc(NC(=O)N)cc1

InChI:

InChI=1/C9H10N2O3/c10-9(14)11-7-3-1-6(2-4-7)5-8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1782 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.56505	SlogP: 0.80427	Reactive groups: 0

Topological Properties
Globularity: 0.0519833	Sterimol/B1: 2.47868	Sterimol/B2: 2.68492	Sterimol/B3: 3.55237
Sterimol/B4: 5.0311	Sterimol/L: 13.5416

Surface and Volume Properties
Accessible surface: 390.88	Positive charged surface: 248.239	Negative charged surface: 142.641	Volume: 174.875
Hydrophobic surface: 169.769	Hydrophilic surface: 221.111

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03538996
PUBCHEM-ZINC06092832