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NCID-ZINC05765628

MMsINC code: MMs02496550

Type: Ionized
Formula: C₁₄H₁₃ClN₅O₅-

SMILES:

ClCC=1N=C2N(C=Nc3n(cnc23)C2OC(CO)C(O)C2[O-])C(=O)C=1

InChI:

InChI=1/C14H13ClN5O5/c15-2-6-1-8(22)19-5-17-12-9(13(19)18-6)16-4-20(12)14-11(24)10(23)7(3-21)25-14/h1,4-5,7,10-11,14,21,23H,2-3H2/q-1/t7-,10+,11+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3186 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.741 g/mol	logS: -2.54783	SlogP: -0.5868	Reactive groups: 1

Topological Properties
Globularity: 0.0566934	Sterimol/B1: 3.4866	Sterimol/B2: 3.85443	Sterimol/B3: 4.22286
Sterimol/B4: 5.36084	Sterimol/L: 16.3521

Surface and Volume Properties
Accessible surface: 552.891	Positive charged surface: 318.237	Negative charged surface: 234.654	Volume: 293
Hydrophobic surface: 245.497	Hydrophilic surface: 307.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 1	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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Parent related molecule:

MMs02496549
NCID-ZINC05765628