MMsINC Database Search


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MMsINC code: MMs00194391

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1N(CC)CC)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H20ClN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-8-6-7-9-12(11)18/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.329 kcal/mol

Physical Properties
Molecular Weight: 361.833 g/mol	logS: -4.48008	SlogP: 2.997	Reactive groups: 0

Topological Properties
Globularity: 0.280246	Sterimol/B1: 2.22665	Sterimol/B2: 2.44392	Sterimol/B3: 5.93602
Sterimol/B4: 9.34748	Sterimol/L: 12.435

Surface and Volume Properties
Accessible surface: 544.636	Positive charged surface: 360.858	Negative charged surface: 183.778	Volume: 328.25
Hydrophobic surface: 367.64	Hydrophilic surface: 176.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.