MMsINC Database Search


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MMsINC code: MMs02840936

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)NC(=O)C(C)C

InChI:

InChI=1/C11H11ClN2O2/c1-6(2)10(15)14-11-13-8-5-7(12)3-4-9(8)16-11/h3-6H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8362 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -3.96391	SlogP: 3.0757	Reactive groups: 0

Topological Properties
Globularity: 0.0257415	Sterimol/B1: 2.60186	Sterimol/B2: 2.78187	Sterimol/B3: 3.41913
Sterimol/B4: 4.99124	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 444.757	Positive charged surface: 240.782	Negative charged surface: 203.975	Volume: 210.125
Hydrophobic surface: 315.819	Hydrophilic surface: 128.938

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.