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MMsINC code: MMs02423334

Type: Neutral
Formula: C₁₀H₁₂ClN₅O₄

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OCC(O)C(O)C1O

InChI:

InChI=1/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(17)1-20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9393 kcal/mol

Physical Properties
Molecular Weight: 301.69 g/mol	logS: -2.29871	SlogP: -1.2311	Reactive groups: 1

Topological Properties
Globularity: 0.101314	Sterimol/B1: 2.31067	Sterimol/B2: 3.70634	Sterimol/B3: 3.80885
Sterimol/B4: 7.45378	Sterimol/L: 13.45

Surface and Volume Properties
Accessible surface: 474.688	Positive charged surface: 319.9	Negative charged surface: 154.787	Volume: 238.125
Hydrophobic surface: 226.681	Hydrophilic surface: 248.007

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02423335
NCID-ZINC04976488