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MMsINC code: MMs00542111

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₄

SMILES:

ClCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O

InChI:

InChI=1/C10H11ClN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,12,13,18)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6434 kcal/mol

Physical Properties
Molecular Weight: 286.675 g/mol	logS: -1.58255	SlogP: -0.7602	Reactive groups: 1

Topological Properties
Globularity: 0.0828553	Sterimol/B1: 3.16648	Sterimol/B2: 3.27529	Sterimol/B3: 4.07563
Sterimol/B4: 5.16924	Sterimol/L: 13.3226

Surface and Volume Properties
Accessible surface: 457.217	Positive charged surface: 284.77	Negative charged surface: 172.447	Volume: 226.125
Hydrophobic surface: 164.924	Hydrophilic surface: 292.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00542112
CHEMBLOCK-ZINC04086021