MMsINC Database Search


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MMsINC code: MMs00117168

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cccnc1NC(=O)c1ccccc1OC

InChI:

InChI=1/C13H11ClN2O2/c1-18-11-7-3-2-5-9(11)13(17)16-12-10(14)6-4-8-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6015 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.19266	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.00466104	Sterimol/B1: 2.37223	Sterimol/B2: 2.37688	Sterimol/B3: 2.53988
Sterimol/B4: 7.45843	Sterimol/L: 13.7259

Surface and Volume Properties
Accessible surface: 475.72	Positive charged surface: 286.377	Negative charged surface: 189.344	Volume: 236.25
Hydrophobic surface: 429.462	Hydrophilic surface: 46.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.