MMsINC Database Search


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MMsINC code: MMs02657792

Type: Neutral
Formula: C₉H₇ClN₂O

SMILES:

ClCN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C9H7ClN2O/c10-5-12-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.347 kcal/mol

Physical Properties
Molecular Weight: 194.621 g/mol	logS: -2.45252	SlogP: 1.9985	Reactive groups: 1

Topological Properties
Globularity: 0.0259062	Sterimol/B1: 2.14637	Sterimol/B2: 2.99533	Sterimol/B3: 3.59594
Sterimol/B4: 4.82821	Sterimol/L: 11.5668

Surface and Volume Properties
Accessible surface: 363.58	Positive charged surface: 183.632	Negative charged surface: 179.948	Volume: 169.875
Hydrophobic surface: 217.977	Hydrophilic surface: 145.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.