MMsINC Database Search


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MMsINC code: MMs02625514

Type: Neutral
Formula: C₁₂H₇ClN₂O₃

SMILES:

Clc1c2c(nccc2)c2oc(nc2c1)C(OC)=O

InChI:

InChI=1/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1148 kcal/mol

Physical Properties
Molecular Weight: 262.652 g/mol	logS: -3.55127	SlogP: 2.816	Reactive groups: 0

Topological Properties
Globularity: 0.0048029	Sterimol/B1: 2.37497	Sterimol/B2: 2.37503	Sterimol/B3: 4.48707
Sterimol/B4: 5.32815	Sterimol/L: 14.6985

Surface and Volume Properties
Accessible surface: 450.402	Positive charged surface: 257.39	Negative charged surface: 187.057	Volume: 216.25
Hydrophobic surface: 328.694	Hydrophilic surface: 121.708

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.