MMsINC Database Search


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MMsINC code: MMs00512876

Type: Neutral
Formula: C₁₉H₁₇ClFN₅O₂

SMILES:

Clc1cc(Nc2nc(nc(Oc3ccc(F)cc3)n2)N2CCOCC2)ccc1

InChI:

InChI=1/C19H17ClFN5O2/c20-13-2-1-3-15(12-13)22-17-23-18(26-8-10-27-11-9-26)25-19(24-17)28-16-6-4-14(21)5-7-16/h1-7,12H,8-11H2,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9698 kcal/mol

Physical Properties
Molecular Weight: 401.829 g/mol	logS: -6.90661	SlogP: 4.0366	Reactive groups: 0

Topological Properties
Globularity: 0.0756083	Sterimol/B1: 2.45626	Sterimol/B2: 2.94647	Sterimol/B3: 4.27018
Sterimol/B4: 11.3641	Sterimol/L: 15.4113

Surface and Volume Properties
Accessible surface: 631.855	Positive charged surface: 382.559	Negative charged surface: 249.297	Volume: 349.125
Hydrophobic surface: 545.156	Hydrophilic surface: 86.699

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.