MMsINC Database Search


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MMsINC code: MMs01828615

Type: Ionized
Formula: C₁₃H₂₁ClN₅O₂+

SMILES:

Clc1nc(OCC(O)C[NH+](CC)CC)c2n(cnc2n1)C

InChI:

InChI=1/C13H20ClN5O2/c1-4-19(5-2)6-9(20)7-21-12-10-11(15-8-18(10)3)16-13(14)17-12/h8-9,20H,4-7H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4735 kcal/mol

Physical Properties
Molecular Weight: 314.797 g/mol	logS: -3.389	SlogP: 0.0403	Reactive groups: 1

Topological Properties
Globularity: 0.0672823	Sterimol/B1: 2.56727	Sterimol/B2: 3.07057	Sterimol/B3: 4.16874
Sterimol/B4: 8.54503	Sterimol/L: 14.8147

Surface and Volume Properties
Accessible surface: 566.991	Positive charged surface: 393.156	Negative charged surface: 173.835	Volume: 293.375
Hydrophobic surface: 410.493	Hydrophilic surface: 156.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01828614
IBS-ZINC02306948