MMsINC Database Search


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MMsINC code: MMs02217015

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

Oc1ccc(cc1)CC1NC(=O)NC1=O

InChI:

InChI=1/C10H10N2O3/c13-7-3-1-6(2-4-7)5-8-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7886 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.6079	SlogP: 0.14267	Reactive groups: 0

Topological Properties
Globularity: 0.0626197	Sterimol/B1: 2.49171	Sterimol/B2: 2.62335	Sterimol/B3: 3.25894
Sterimol/B4: 5.46163	Sterimol/L: 12.5855

Surface and Volume Properties
Accessible surface: 390.16	Positive charged surface: 224.262	Negative charged surface: 165.898	Volume: 181.875
Hydrophobic surface: 184.481	Hydrophilic surface: 205.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.