MMsINC Database Search


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MMsINC code: MMs02297300

Type: Ionized
Formula: C₁₁H₁₁ClN₃O₄-

SMILES:

Clc1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H11ClN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-17H,3H2/q-1/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9013 kcal/mol

Physical Properties
Molecular Weight: 284.679 g/mol	logS: -2.07911	SlogP: 0.2299	Reactive groups: 0

Topological Properties
Globularity: 0.149616	Sterimol/B1: 3.85383	Sterimol/B2: 3.97139	Sterimol/B3: 4.81386
Sterimol/B4: 5.60055	Sterimol/L: 12.6419

Surface and Volume Properties
Accessible surface: 457.208	Positive charged surface: 265.702	Negative charged surface: 186.423	Volume: 230
Hydrophobic surface: 265.199	Hydrophilic surface: 192.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02297299
NCID-ZINC01659764