MMsINC Database Search


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MMsINC code: MMs02473053

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₄

SMILES:

Clc1ncnc2n(cnc12)C1OC(C)C(O)C(O)C1O

InChI:

InChI=1/C11H13ClN4O4/c1-4-6(17)7(18)8(19)11(20-4)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3/t4-,6-,7-,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.136 kcal/mol

Physical Properties
Molecular Weight: 300.702 g/mol	logS: -2.3033	SlogP: -0.4248	Reactive groups: 0

Topological Properties
Globularity: 0.233892	Sterimol/B1: 1.969	Sterimol/B2: 3.75182	Sterimol/B3: 3.97943
Sterimol/B4: 7.41346	Sterimol/L: 11.5712

Surface and Volume Properties
Accessible surface: 448.546	Positive charged surface: 286.86	Negative charged surface: 161.686	Volume: 243.375
Hydrophobic surface: 239.52	Hydrophilic surface: 209.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02473054
NCID-ZINC05543675