MMsINC Database Search


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MMsINC code: MMs02638283

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1cc2nc([nH]c2cc1)C1=Cc2c(OC1=O)c(OC)ccc2

InChI:

InChI=1/C17H11ClN2O3/c1-22-14-4-2-3-9-7-11(17(21)23-15(9)14)16-19-12-6-5-10(18)8-13(12)20-16/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4492 kcal/mol

Physical Properties
Molecular Weight: 326.739 g/mol	logS: -5.58468	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.00477104	Sterimol/B1: 2.28491	Sterimol/B2: 2.50822	Sterimol/B3: 2.67517
Sterimol/B4: 6.18153	Sterimol/L: 17.6549

Surface and Volume Properties
Accessible surface: 539.599	Positive charged surface: 287.89	Negative charged surface: 251.709	Volume: 280.875
Hydrophobic surface: 445.398	Hydrophilic surface: 94.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.