MMsINC Database Search


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MMsINC code: MMs00081935

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)CCC(=O)NNc1ccccc1

InChI:

InChI=1/C10H12N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4258 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.04394	SlogP: 0.9945	Reactive groups: 0

Topological Properties
Globularity: 0.00828769	Sterimol/B1: 2.37417	Sterimol/B2: 2.3764	Sterimol/B3: 3.3981
Sterimol/B4: 4.45988	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 431.03	Positive charged surface: 249.343	Negative charged surface: 181.687	Volume: 195.375
Hydrophobic surface: 268.396	Hydrophilic surface: 162.634

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

MMs00081936
ASINEX-ZINC00143060