MMsINC Database Search


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MMsINC code: MMs01349700

Type: Neutral
Formula: C₁₇H₁₂ClN₃O

SMILES:

Clc1ccccc1CNc1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C17H12ClN3O/c18-13-7-3-1-5-11(13)9-19-17-16-15(20-10-21-17)12-6-2-4-8-14(12)22-16/h1-8,10H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3773 kcal/mol

Physical Properties
Molecular Weight: 309.756 g/mol	logS: -6.15846	SlogP: 4.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0509644	Sterimol/B1: 2.41311	Sterimol/B2: 3.85931	Sterimol/B3: 5.90964
Sterimol/B4: 6.51394	Sterimol/L: 16.2756

Surface and Volume Properties
Accessible surface: 538.723	Positive charged surface: 301.152	Negative charged surface: 231.305	Volume: 280.25
Hydrophobic surface: 444.606	Hydrophilic surface: 94.117

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.