MMsINC Database Search


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MMsINC code: MMs02141679

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O1c2c(C=C(NC(=O)C)C1=O)cc(N)cc2

InChI:

InChI=1/C11H10N2O3/c1-6(14)13-9-5-7-4-8(12)2-3-10(7)16-11(9)15/h2-5H,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8247 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.73736	SlogP: 0.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0223531	Sterimol/B1: 2.76469	Sterimol/B2: 3.19191	Sterimol/B3: 3.23153
Sterimol/B4: 4.66226	Sterimol/L: 13.9206

Surface and Volume Properties
Accessible surface: 416.918	Positive charged surface: 246.325	Negative charged surface: 170.593	Volume: 197.125
Hydrophobic surface: 246.62	Hydrophilic surface: 170.298

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.