MMsINC Database Search


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MMsINC code: MMs03106251

Type: Neutral
Formula: C₂₁H₁₈ClN₅O₂

SMILES:

Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(CCOC)C1=O

InChI:

InChI=1/C21H18ClN5O2/c1-29-12-11-27-19-17(13-23-21(26-19)24-16-5-3-2-4-6-16)25-18(20(27)28)14-7-9-15(22)10-8-14/h2-10,13H,11-12H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.571 kcal/mol

Physical Properties
Molecular Weight: 407.861 g/mol	logS: -6.16647	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0543261	Sterimol/B1: 2.24831	Sterimol/B2: 2.50901	Sterimol/B3: 5.07231
Sterimol/B4: 9.66666	Sterimol/L: 19.2135

Surface and Volume Properties
Accessible surface: 676.599	Positive charged surface: 436.532	Negative charged surface: 240.067	Volume: 368.75
Hydrophobic surface: 603.745	Hydrophilic surface: 72.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.