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MMsINC code: MMs03782110

Type: Neutral
Formula: C₉H₁₀ClN₅O₄

SMILES:

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

InChI:

InChI=1/C9H10ClN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5195 kcal/mol

Physical Properties
Molecular Weight: 287.663 g/mol	logS: -1.47545	SlogP: 0.5135	Reactive groups: 1

Topological Properties
Globularity: 0.177859	Sterimol/B1: 2.51297	Sterimol/B2: 4.83418	Sterimol/B3: 4.85422
Sterimol/B4: 5.37585	Sterimol/L: 12.6083

Surface and Volume Properties
Accessible surface: 458.284	Positive charged surface: 222.099	Negative charged surface: 236.185	Volume: 223.125
Hydrophobic surface: 212.288	Hydrophilic surface: 245.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.