MMsINC Database Search


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MMsINC code: MMs00415450

Type: Neutral
Formula: C₁₆H₁₇ClN₆O

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2N1CCOCC1)C

InChI:

InChI=1/C16H17ClN6O/c1-11-18-15(22-6-8-24-9-7-22)14-16(19-11)23(21-20-14)10-12-4-2-3-5-13(12)17/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.817 kcal/mol

Physical Properties
Molecular Weight: 344.806 g/mol	logS: -3.74266	SlogP: 2.33442	Reactive groups: 0

Topological Properties
Globularity: 0.104176	Sterimol/B1: 2.09852	Sterimol/B2: 3.90282	Sterimol/B3: 4.26435
Sterimol/B4: 8.42389	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 550.207	Positive charged surface: 368.34	Negative charged surface: 181.866	Volume: 308.375
Hydrophobic surface: 451.748	Hydrophilic surface: 98.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.