MMsINC Database Search


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MMsINC code: MMs02190717

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(N\C=C/2\N=C(OC\2=O)c2ccccc2)ccc1C

InChI:

InChI=1/C17H13ClN2O2/c1-11-7-8-13(9-14(11)18)19-10-15-17(21)22-16(20-15)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4054 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.54142	SlogP: 3.90532	Reactive groups: 0

Topological Properties
Globularity: 0.00192978	Sterimol/B1: 2.10309	Sterimol/B2: 2.51219	Sterimol/B3: 4.1829
Sterimol/B4: 5.48932	Sterimol/L: 18.5165

Surface and Volume Properties
Accessible surface: 558.876	Positive charged surface: 266.618	Negative charged surface: 292.258	Volume: 284.875
Hydrophobic surface: 469.947	Hydrophilic surface: 88.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.