MMsINC Database Search


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MMsINC code: MMs02505466

Type: Neutral
Formula: C₁₂H₁₈ClN₅O₅

SMILES:

ClC1(C)C(OCC)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O

InChI:

InChI=1/C12H18ClN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7-,8-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8286 kcal/mol

Physical Properties
Molecular Weight: 347.759 g/mol	logS: -1.81512	SlogP: 1.1044	Reactive groups: 1

Topological Properties
Globularity: 0.269095	Sterimol/B1: 2.39388	Sterimol/B2: 3.33246	Sterimol/B3: 5.25524
Sterimol/B4: 8.28985	Sterimol/L: 11.7959

Surface and Volume Properties
Accessible surface: 534.038	Positive charged surface: 310.715	Negative charged surface: 223.323	Volume: 288
Hydrophobic surface: 230.876	Hydrophilic surface: 303.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.