MMsINC Database Search


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MMsINC code: MMs01718352

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccncc2)c(Oc2ccccc2)cc1

InChI:

InChI=1/C18H13ClN2O2/c19-14-6-7-17(23-15-4-2-1-3-5-15)16(12-14)21-18(22)13-8-10-20-11-9-13/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8754 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -4.61373	SlogP: 4.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0557095	Sterimol/B1: 3.07805	Sterimol/B2: 3.42614	Sterimol/B3: 3.53073
Sterimol/B4: 9.09164	Sterimol/L: 16.0884

Surface and Volume Properties
Accessible surface: 562.646	Positive charged surface: 306.233	Negative charged surface: 256.414	Volume: 296.625
Hydrophobic surface: 509.214	Hydrophilic surface: 53.432

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.