MMsINC Database Search


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MMsINC code: MMs02104571

Type: Neutral
Formula: C₁₆H₂₀ClN₅O

SMILES:

Clc1nc(nc(N2CCN(CC2)c2ccccc2OCC)c1)N

InChI:

InChI=1/C16H20ClN5O/c1-2-23-13-6-4-3-5-12(13)21-7-9-22(10-8-21)15-11-14(17)19-16(18)20-15/h3-6,11H,2,7-10H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.613 kcal/mol

Physical Properties
Molecular Weight: 333.823 g/mol	logS: -4.14276	SlogP: 2.4375	Reactive groups: 0

Topological Properties
Globularity: 0.102378	Sterimol/B1: 2.14318	Sterimol/B2: 3.89458	Sterimol/B3: 4.25842
Sterimol/B4: 8.7969	Sterimol/L: 15.7905

Surface and Volume Properties
Accessible surface: 597.917	Positive charged surface: 400.511	Negative charged surface: 197.406	Volume: 310.75
Hydrophobic surface: 431.069	Hydrophilic surface: 166.848

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.