MMsINC Database Search


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MMsINC code: MMs02470176

Type: Ionized
Formula: C₉H₁₁ClN₃O₅-

SMILES:

Clc1n(cnc1C(=O)N)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C9H11ClN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-15H,1H2,(H2,11,17)/q-1/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.842 kcal/mol

Physical Properties
Molecular Weight: 276.656 g/mol	logS: -0.96981	SlogP: -1.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0795803	Sterimol/B1: 3.20603	Sterimol/B2: 3.36048	Sterimol/B3: 3.70152
Sterimol/B4: 5.53934	Sterimol/L: 13.3664

Surface and Volume Properties
Accessible surface: 432.509	Positive charged surface: 247.194	Negative charged surface: 185.315	Volume: 216.625
Hydrophobic surface: 204.128	Hydrophilic surface: 228.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02470175
NCID-ZINC05519719