MMsINC Database Search


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MMsINC code: MMs01660136

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₂

SMILES:

Clc1cc(C(=O)N2CCN(CC2)c2ncccn2)c(OC)cc1

InChI:

InChI=1/C16H17ClN4O2/c1-23-14-4-3-12(17)11-13(14)15(22)20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.394 kcal/mol

Physical Properties
Molecular Weight: 332.791 g/mol	logS: -3.58488	SlogP: 2.101	Reactive groups: 0

Topological Properties
Globularity: 0.143159	Sterimol/B1: 2.52049	Sterimol/B2: 2.54062	Sterimol/B3: 5.58917
Sterimol/B4: 8.63786	Sterimol/L: 14.9272

Surface and Volume Properties
Accessible surface: 564.153	Positive charged surface: 397.862	Negative charged surface: 166.291	Volume: 300.875
Hydrophobic surface: 496.555	Hydrophilic surface: 67.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.