MMsINC Database Search


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MMsINC code: MMs00944373

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1cc2nc([nH]c2cc1)C1=Cc2cc(OC)ccc2OC1=O

InChI:

InChI=1/C17H11ClN2O3/c1-22-11-3-5-15-9(6-11)7-12(17(21)23-15)16-19-13-4-2-10(18)8-14(13)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)=75.2569 kcal/mol

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

Topological Properties
Globularity: 0.00398868	Sterimol/B1: 2.3181	Sterimol/B2: 2.52494	Sterimol/B3: 3.38378
Sterimol/B4: 5.75162	Sterimol/L: 18.1081

Surface and Volume Properties
Accessible surface: 539.601	Positive charged surface: 289.72	Negative charged surface: 249.881	Volume: 282.25
Hydrophobic surface: 442.407	Hydrophilic surface: 97.194

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.