MMsINC Database Search


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MMsINC code: MMs02109019

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1ccccc1CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C17H16ClN3O2/c1-22-15-7-12-14(8-16(15)23-2)20-10-21-17(12)19-9-11-5-3-4-6-13(11)18/h3-8,10H,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0617 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.84509	SlogP: 4.1789	Reactive groups: 0

Topological Properties
Globularity: 0.0531412	Sterimol/B1: 2.56183	Sterimol/B2: 3.40667	Sterimol/B3: 4.80929
Sterimol/B4: 9.33425	Sterimol/L: 16.4879

Surface and Volume Properties
Accessible surface: 573.587	Positive charged surface: 382.331	Negative charged surface: 185.004	Volume: 302.875
Hydrophobic surface: 479.605	Hydrophilic surface: 93.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.