MMsINC Database Search


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MMsINC code: MMs00262810

Type: Neutral
Formula: C₁₃H₁₆ClN₅O

SMILES:

Clc1nc(nc(n1)NCCOc1ccccc1)N(C)C

InChI:

InChI=1/C13H16ClN5O/c1-19(2)13-17-11(14)16-12(18-13)15-8-9-20-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3525 kcal/mol

Physical Properties
Molecular Weight: 293.758 g/mol	logS: -4.5583	SlogP: 2.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0410805	Sterimol/B1: 2.17842	Sterimol/B2: 2.49778	Sterimol/B3: 4.11747
Sterimol/B4: 8.09131	Sterimol/L: 16.7997

Surface and Volume Properties
Accessible surface: 557.954	Positive charged surface: 379.555	Negative charged surface: 178.4	Volume: 272.875
Hydrophobic surface: 486.099	Hydrophilic surface: 71.855

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.