MMsINC Database Search


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MMsINC code: MMs01814483

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1ccccc1CNC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C21H18ClN5O/c1-2-11-27-19(23)17(21(28)24-12-13-7-3-4-8-14(13)22)18-20(27)26-16-10-6-5-9-15(16)25-18/h2-10H,1,11-12,23H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2382 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -5.7231	SlogP: 4.4689	Reactive groups: 0

Topological Properties
Globularity: 0.116811	Sterimol/B1: 2.097	Sterimol/B2: 2.51423	Sterimol/B3: 6.75904
Sterimol/B4: 10.1791	Sterimol/L: 15.8482

Surface and Volume Properties
Accessible surface: 657.434	Positive charged surface: 360.528	Negative charged surface: 296.906	Volume: 360.5
Hydrophobic surface: 478.808	Hydrophilic surface: 178.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.