MMsINC Database Search


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MMsINC code: MMs01064069

Type: Neutral
Formula: C₁₇H₁₈ClN₅O

SMILES:

Clc1cc(Nc2ncnc3n4CCCCCc4nc23)ccc1OC

InChI:

InChI=1/C17H18ClN5O/c1-24-13-7-6-11(9-12(13)18)21-16-15-17(20-10-19-16)23-8-4-2-3-5-14(23)22-15/h6-7,9-10H,2-5,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2488 kcal/mol

Physical Properties
Molecular Weight: 343.818 g/mol	logS: -4.7032	SlogP: 4.22467	Reactive groups: 0

Topological Properties
Globularity: 0.0237239	Sterimol/B1: 2.75822	Sterimol/B2: 3.36046	Sterimol/B3: 3.7775
Sterimol/B4: 5.9765	Sterimol/L: 18.3225

Surface and Volume Properties
Accessible surface: 576.05	Positive charged surface: 410.246	Negative charged surface: 165.804	Volume: 311.625
Hydrophobic surface: 481.276	Hydrophilic surface: 94.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.