MMsINC Database Search


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MMsINC code: MMs02739414

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂

SMILES:

Clc1c(nc(nc1Nc1ccccc1OC)Nc1ccccc1OC)C

InChI:

InChI=1/C19H19ClN4O2/c1-12-17(20)18(22-13-8-4-6-10-15(13)25-2)24-19(21-12)23-14-9-5-7-11-16(14)26-3/h4-11H,1-3H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.149 kcal/mol

Physical Properties
Molecular Weight: 370.84 g/mol	logS: -5.58982	SlogP: 4.94282	Reactive groups: 0

Topological Properties
Globularity: 0.0528754	Sterimol/B1: 2.11399	Sterimol/B2: 3.13278	Sterimol/B3: 3.99027
Sterimol/B4: 10.0278	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 628.736	Positive charged surface: 423.032	Negative charged surface: 205.704	Volume: 343.125
Hydrophobic surface: 570.412	Hydrophilic surface: 58.324

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.