MMsINC Database Search


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MMsINC code: MMs02413756

Type: Neutral
Formula: C₁₁H₉ClN₂O₂

SMILES:

ClC1=C(N(C)C)C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C11H9ClN2O2/c1-14(2)9-7(12)11(16)8-6(10(9)15)4-3-5-13-8/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6168 kcal/mol

Physical Properties
Molecular Weight: 236.658 g/mol	logS: -2.33841	SlogP: 1.5815	Reactive groups: 1

Topological Properties
Globularity: 0.0736381	Sterimol/B1: 2.39331	Sterimol/B2: 4.1674	Sterimol/B3: 4.31833
Sterimol/B4: 4.5675	Sterimol/L: 12.0617

Surface and Volume Properties
Accessible surface: 409.267	Positive charged surface: 258.417	Negative charged surface: 150.85	Volume: 205.75
Hydrophobic surface: 316.996	Hydrophilic surface: 92.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.