MMsINC Database Search


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MMsINC code: MMs02390565

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₄

SMILES:

Clc1nc2n(cnc2cn1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11ClN4O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2/t5-,6+,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.219 kcal/mol

Physical Properties
Molecular Weight: 286.675 g/mol	logS: -2.26657	SlogP: -0.8133	Reactive groups: 1

Topological Properties
Globularity: 0.0837294	Sterimol/B1: 2.64391	Sterimol/B2: 2.64443	Sterimol/B3: 4.01013
Sterimol/B4: 5.41631	Sterimol/L: 13.2893

Surface and Volume Properties
Accessible surface: 451.036	Positive charged surface: 286.446	Negative charged surface: 164.589	Volume: 227.375
Hydrophobic surface: 251.099	Hydrophilic surface: 199.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.