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MMsINC code: MMs01827370

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

Clc1cc(Cl)ccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCO

InChI:

InChI=1/C17H19Cl2N5O3/c1-22-13-14(21-16(22)20-6-3-7-25)23(2)17(27)24(15(13)26)9-10-4-5-11(18)8-12(10)19/h4-5,8,25H,3,6-7,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.48116 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.32224	SlogP: 3.359	Reactive groups: 0

Topological Properties
Globularity: 0.0741513	Sterimol/B1: 2.01152	Sterimol/B2: 2.82517	Sterimol/B3: 6.33337
Sterimol/B4: 8.18401	Sterimol/L: 18.856

Surface and Volume Properties
Accessible surface: 643.605	Positive charged surface: 427.053	Negative charged surface: 216.551	Volume: 352.875
Hydrophobic surface: 499.254	Hydrophilic surface: 144.351

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.