MMsINC Database Search


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MMsINC code: MMs02230379

Type: Neutral
Formula: C₁₁H₉ClN₂O₂

SMILES:

ClC=1C(=O)C(=O)c2c(nccc2)C=1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7014 kcal/mol

Physical Properties
Molecular Weight: 236.658 g/mol	logS: -2.33841	SlogP: 1.4249	Reactive groups: 1

Topological Properties
Globularity: 0.114179	Sterimol/B1: 2.36229	Sterimol/B2: 4.4109	Sterimol/B3: 4.63339
Sterimol/B4: 5.8501	Sterimol/L: 10.5934

Surface and Volume Properties
Accessible surface: 407.118	Positive charged surface: 257.804	Negative charged surface: 149.314	Volume: 204
Hydrophobic surface: 312.626	Hydrophilic surface: 94.492

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.