MMsINC Database Search


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MMsINC code: MMs00125230

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)N)cccc2

InChI:

InChI=1/C12H12N2O3/c1-2-14-8-6-4-3-5-7(8)10(15)9(11(13)16)12(14)17/h3-6,15H,2H2,1H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9897 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.39864	SlogP: 0.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0808705	Sterimol/B1: 2.28281	Sterimol/B2: 2.41093	Sterimol/B3: 3.55964
Sterimol/B4: 8.04577	Sterimol/L: 11.6262

Surface and Volume Properties
Accessible surface: 419.813	Positive charged surface: 254.605	Negative charged surface: 165.209	Volume: 212.625
Hydrophobic surface: 236.567	Hydrophilic surface: 183.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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.