MMsINC Database Search


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MMsINC code: MMs02046077

Type: Neutral
Formula: C₁₆H₁₈ClN₅O

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCCCOC)c(cc1)C

InChI:

InChI=1/C16H18ClN5O/c1-11-4-5-12(17)8-14(11)22-16-13(9-21-22)15(19-10-20-16)18-6-3-7-23-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1076 kcal/mol

Physical Properties
Molecular Weight: 331.807 g/mol	logS: -4.39972	SlogP: 3.22572	Reactive groups: 0

Topological Properties
Globularity: 0.0222704	Sterimol/B1: 2.14455	Sterimol/B2: 2.34336	Sterimol/B3: 3.74722
Sterimol/B4: 7.46304	Sterimol/L: 19.6033

Surface and Volume Properties
Accessible surface: 600.333	Positive charged surface: 411.952	Negative charged surface: 183.014	Volume: 310.125
Hydrophobic surface: 509.887	Hydrophilic surface: 90.446

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.