MMsINC Database Search


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MMsINC code: MMs01828614

Type: Neutral
Formula: C₁₃H₂₀ClN₅O₂

SMILES:

Clc1nc(OCC(O)CN(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/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2436 kcal/mol

Physical Properties
Molecular Weight: 313.789 g/mol	logS: -3.41339	SlogP: 1.4574	Reactive groups: 1

Topological Properties
Globularity: 0.0678277	Sterimol/B1: 2.63672	Sterimol/B2: 2.79713	Sterimol/B3: 4.47206
Sterimol/B4: 8.487	Sterimol/L: 14.9201

Surface and Volume Properties
Accessible surface: 565.229	Positive charged surface: 386.699	Negative charged surface: 178.53	Volume: 290.875
Hydrophobic surface: 411.463	Hydrophilic surface: 153.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01828615
IBS-ZINC02306948