MMsINC Database Search


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MMsINC code: MMs00873648

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19Cl2N5O3/c1-9(25)7-20-16-21-14-13(15(26)23(3)17(27)22(14)2)24(16)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3369 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.44768	SlogP: 2.9391	Reactive groups: 0

Topological Properties
Globularity: 0.107279	Sterimol/B1: 4.08475	Sterimol/B2: 4.15296	Sterimol/B3: 4.18035
Sterimol/B4: 9.76636	Sterimol/L: 15.2164

Surface and Volume Properties
Accessible surface: 639.033	Positive charged surface: 397.023	Negative charged surface: 242.01	Volume: 352.625
Hydrophobic surface: 474.124	Hydrophilic surface: 164.909

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.