MMsINC Database Search


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MMsINC code: MMs01835244

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

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

InChI:

InChI=1/C17H19Cl2N5O3/c1-9(8-25)20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)7-10-4-5-11(18)6-12(10)19/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)=19.7915 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.44768	SlogP: 3.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0865948	Sterimol/B1: 3.38011	Sterimol/B2: 4.67944	Sterimol/B3: 5.47471
Sterimol/B4: 5.56755	Sterimol/L: 17.0333

Surface and Volume Properties
Accessible surface: 636.528	Positive charged surface: 413.961	Negative charged surface: 222.567	Volume: 351.125
Hydrophobic surface: 490.528	Hydrophilic surface: 146

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.