MMsINC Database Search


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MMsINC code: MMs03210173

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C(NO)c1ccccc1NC(=O)C(C)=C

InChI:

InChI=1/C11H12N2O3/c1-7(2)10(14)12-9-6-4-3-5-8(9)11(15)13-16/h3-6,16H,1H2,2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9314 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.15566	SlogP: 1.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0253627	Sterimol/B1: 2.50335	Sterimol/B2: 3.11003	Sterimol/B3: 3.83343
Sterimol/B4: 6.8203	Sterimol/L: 12.0198

Surface and Volume Properties
Accessible surface: 421.246	Positive charged surface: 232.52	Negative charged surface: 188.726	Volume: 203.75
Hydrophobic surface: 248.642	Hydrophilic surface: 172.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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.