MMsINC Database Search


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MMsINC code: MMs02098728

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1N(CC(=O)N)C(=O)c2c(C1)cccc2

InChI:

InChI=1/C11H10N2O3/c12-9(14)6-13-10(15)5-7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3096 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.27476	SlogP: -0.30323	Reactive groups: 0

Topological Properties
Globularity: 0.0574728	Sterimol/B1: 3.07186	Sterimol/B2: 3.1215	Sterimol/B3: 3.99749
Sterimol/B4: 4.30461	Sterimol/L: 12.9226

Surface and Volume Properties
Accessible surface: 402.349	Positive charged surface: 238.128	Negative charged surface: 164.221	Volume: 194.25
Hydrophobic surface: 229.846	Hydrophilic surface: 172.503

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.