MMsINC Database Search


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MMsINC code: MMs01375912

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ncccc2)c(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.503 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -4.76665	SlogP: 4.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0507219	Sterimol/B1: 2.69588	Sterimol/B2: 3.41739	Sterimol/B3: 3.52383
Sterimol/B4: 9.24596	Sterimol/L: 16.0455

Surface and Volume Properties
Accessible surface: 567.163	Positive charged surface: 299.446	Negative charged surface: 267.717	Volume: 296.375
Hydrophobic surface: 508.79	Hydrophilic surface: 58.373

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.