MMsINC Database Search


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MMsINC code: MMs01839888

Type: Neutral
Formula: C₂₁H₁₇ClN₆O

SMILES:

Clc1ccc(cc1)\C=N\n1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3

InChI:

InChI=1/C21H17ClN6O/c1-2-11-24-21(29)17-18-20(27-16-6-4-3-5-15(16)26-18)28(19(17)23)25-12-13-7-9-14(22)10-8-13/h2-10,12H,1,11,23H2,(H,24,29)/b25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.489 kcal/mol

Physical Properties
Molecular Weight: 404.861 g/mol	logS: -5.96234	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0769598	Sterimol/B1: 2.41373	Sterimol/B2: 2.50472	Sterimol/B3: 5.44169
Sterimol/B4: 10.9066	Sterimol/L: 19.1126

Surface and Volume Properties
Accessible surface: 709.615	Positive charged surface: 373.277	Negative charged surface: 336.337	Volume: 371.375
Hydrophobic surface: 500.481	Hydrophilic surface: 209.134

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.