MMsINC Database Search


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MMsINC code: MMs00187284

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-6-4-5-7-12(11)18/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8923 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.71339	SlogP: 2.2857	Reactive groups: 0

Topological Properties
Globularity: 0.0913982	Sterimol/B1: 3.39498	Sterimol/B2: 3.98248	Sterimol/B3: 4.42347
Sterimol/B4: 8.49127	Sterimol/L: 15.2324

Surface and Volume Properties
Accessible surface: 591.528	Positive charged surface: 430.477	Negative charged surface: 161.05	Volume: 336.375
Hydrophobic surface: 440.077	Hydrophilic surface: 151.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.