MMsINC Database Search


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MMsINC code: MMs02023356

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C17H13ClN2O2/c1-10-13(18)6-4-8-14(10)20-17(22)16(21)12-9-19-15-7-3-2-5-11(12)15/h2-9,19H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8011 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.87088	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.015366	Sterimol/B1: 2.08745	Sterimol/B2: 2.45247	Sterimol/B3: 3.18895
Sterimol/B4: 6.66436	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 533.199	Positive charged surface: 252.491	Negative charged surface: 275.115	Volume: 282.625
Hydrophobic surface: 426.952	Hydrophilic surface: 106.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.