MMsINC Database Search


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MMsINC code: MMs02263125

Type: Neutral
Formula: C₁₁H₁₄ClN₅O

SMILES:

Clc1nc(nc2n(cnc12)C1CC(CC1)CO)N

InChI:

InChI=1/C11H14ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h5-7,18H,1-4H2,(H2,13,15,16)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9897 kcal/mol

Physical Properties
Molecular Weight: 267.72 g/mol	logS: -3.36206	SlogP: 1.4909	Reactive groups: 0

Topological Properties
Globularity: 0.0904337	Sterimol/B1: 2.94001	Sterimol/B2: 3.57414	Sterimol/B3: 3.76751
Sterimol/B4: 6.21227	Sterimol/L: 14.4007

Surface and Volume Properties
Accessible surface: 477.521	Positive charged surface: 321.912	Negative charged surface: 155.609	Volume: 233.25
Hydrophobic surface: 286.952	Hydrophilic surface: 190.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.