MMsINC Database Search


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MMsINC code: MMs01206077

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)-c1occc1

InChI:

InChI=1/C17H12ClN3O2/c18-11-5-6-13-14(9-11)20-17(15-4-2-8-23-15)21-16(13)19-10-12-3-1-7-22-12/h1-9H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.349 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -6.74901	SlogP: 5.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0306219	Sterimol/B1: 3.00243	Sterimol/B2: 3.50656	Sterimol/B3: 5.18569
Sterimol/B4: 8.96039	Sterimol/L: 15.2627

Surface and Volume Properties
Accessible surface: 565.915	Positive charged surface: 257.948	Negative charged surface: 302.874	Volume: 290.125
Hydrophobic surface: 494.573	Hydrophilic surface: 71.342

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.