MMsINC Database Search


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MMsINC code: MMs00567508

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NCC(OCC)=O)c(n2)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17ClN4O2/c1-2-26-17(25)10-22-19-18(23-16-8-7-12(20)11-24(16)19)14-9-21-15-6-4-3-5-13(14)15/h3-9,11,21-22H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.153 kcal/mol

Physical Properties
Molecular Weight: 368.824 g/mol	logS: -4.97473	SlogP: 4.1793	Reactive groups: 1

Topological Properties
Globularity: 0.00913114	Sterimol/B1: 2.38556	Sterimol/B2: 2.65477	Sterimol/B3: 3.29154
Sterimol/B4: 9.08337	Sterimol/L: 17.7284

Surface and Volume Properties
Accessible surface: 622.876	Positive charged surface: 328.398	Negative charged surface: 281.709	Volume: 333
Hydrophobic surface: 485.246	Hydrophilic surface: 137.63

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