MMsINC Database Search


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MMsINC code: MMs02255981

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)C

InChI:

InChI=1/C9H10N2O3/c1-14-8(12)6-2-4-7(5-3-6)11-9(10)13/h2-5H,1H3,(H3,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1895 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.91591	SlogP: 0.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0137792	Sterimol/B1: 2.49612	Sterimol/B2: 2.51673	Sterimol/B3: 3.70423
Sterimol/B4: 3.92213	Sterimol/L: 14.0494

Surface and Volume Properties
Accessible surface: 397.273	Positive charged surface: 269.296	Negative charged surface: 127.977	Volume: 175.375
Hydrophobic surface: 228.804	Hydrophilic surface: 168.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.