MMsINC Database Search


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MMsINC code: MMs03809890

Type: Neutral
Formula: C₉H₁₀ClN₅O₃

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(OC1)CO

InChI:

InChI=1/C9H10ClN5O3/c10-9-13-7(11)6-8(14-9)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2101 kcal/mol

Physical Properties
Molecular Weight: 271.664 g/mol	logS: -2.72716	SlogP: 0.0212	Reactive groups: 1

Topological Properties
Globularity: 0.0424054	Sterimol/B1: 2.33935	Sterimol/B2: 2.64382	Sterimol/B3: 3.45199
Sterimol/B4: 6.86329	Sterimol/L: 13.6786

Surface and Volume Properties
Accessible surface: 457.256	Positive charged surface: 305.363	Negative charged surface: 151.893	Volume: 216.75
Hydrophobic surface: 255.592	Hydrophilic surface: 201.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.