MMsINC Database Search


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MMsINC code: MMs00138268

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-10(2)16(21)19-13-6-3-11(4-7-13)17-20-14-9-12(18)5-8-15(14)22-17/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3035 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -6.04783	SlogP: 4.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0116733	Sterimol/B1: 2.57216	Sterimol/B2: 3.09016	Sterimol/B3: 3.18549
Sterimol/B4: 5.09033	Sterimol/L: 18.9667

Surface and Volume Properties
Accessible surface: 572.624	Positive charged surface: 307.633	Negative charged surface: 264.991	Volume: 289.875
Hydrophobic surface: 458.468	Hydrophilic surface: 114.156

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.