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MMsINC code: MMs03076789

Type: Neutral
Formula: C₉H₁₀ClN₅O₅

SMILES:

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

InChI:

InChI=1/C9H10ClN5O5/c10-4-2-15(8(19)12-7(4)18)6-1-5(17)9(3-16,20-6)13-14-11/h2,5-6,16-17H,1,3H2,(H,12,18,19)/t5-,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3151 kcal/mol

Physical Properties
Molecular Weight: 303.662 g/mol	logS: -1.32887	SlogP: -0.1665	Reactive groups: 1

Topological Properties
Globularity: 0.19813	Sterimol/B1: 3.58777	Sterimol/B2: 4.18284	Sterimol/B3: 4.27699
Sterimol/B4: 4.98119	Sterimol/L: 12.4559

Surface and Volume Properties
Accessible surface: 460.896	Positive charged surface: 229.765	Negative charged surface: 231.131	Volume: 228.875
Hydrophobic surface: 195.082	Hydrophilic surface: 265.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.