MMsINC Database Search


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MMsINC code: MMs02660584

Type: Neutral
Formula: C₁₆H₂₀ClN₅O

SMILES:

Clc1cc(-c2nc(nc(n2)N)NC2CCCCC2)c(OC)cc1

InChI:

InChI=1/C16H20ClN5O/c1-23-13-8-7-10(17)9-12(13)14-20-15(18)22-16(21-14)19-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.6156 kcal/mol

Physical Properties
Molecular Weight: 333.823 g/mol	logS: -6.11249	SlogP: 3.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0348175	Sterimol/B1: 3.11195	Sterimol/B2: 3.28337	Sterimol/B3: 3.55608
Sterimol/B4: 8.59893	Sterimol/L: 16.2733

Surface and Volume Properties
Accessible surface: 587.352	Positive charged surface: 407.701	Negative charged surface: 174.115	Volume: 310.375
Hydrophobic surface: 463.413	Hydrophilic surface: 123.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.