MMsINC Database Search


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MMsINC code: MMs00873420

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2631 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.46565	SlogP: 3.623	Reactive groups: 0

Topological Properties
Globularity: 0.0861558	Sterimol/B1: 2.40771	Sterimol/B2: 2.84243	Sterimol/B3: 6.64709
Sterimol/B4: 7.70769	Sterimol/L: 18.0195

Surface and Volume Properties
Accessible surface: 652.509	Positive charged surface: 442.229	Negative charged surface: 210.279	Volume: 354.125
Hydrophobic surface: 548.074	Hydrophilic surface: 104.435

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.