MMsINC Database Search


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MMsINC code: MMs00131467

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

ClC=1C=Cc2n(C=1)c(NCC(OCC)=O)c(n2)-c1ccc(O)cc1

InChI:

InChI=1/C17H16ClN3O3/c1-2-24-15(23)9-19-17-16(11-3-6-13(22)7-4-11)20-14-8-5-12(18)10-21(14)17/h3-8,10,19,22H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.748 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -4.32288	SlogP: 3.4036	Reactive groups: 1

Topological Properties
Globularity: 0.0313868	Sterimol/B1: 2.62595	Sterimol/B2: 3.07292	Sterimol/B3: 3.50019
Sterimol/B4: 9.40694	Sterimol/L: 15.4106

Surface and Volume Properties
Accessible surface: 604.211	Positive charged surface: 324.94	Negative charged surface: 279.271	Volume: 309.5
Hydrophobic surface: 463.977	Hydrophilic surface: 140.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.