MMsINC Database Search


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MMsINC code: MMs02193454

Type: Ionized
Formula: C₁₀H₁₀ClN₄O₄-

SMILES:

Clc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H10ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2/q-1/t4-,6-,7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9175 kcal/mol

Physical Properties
Molecular Weight: 285.667 g/mol	logS: -2.04761	SlogP: -0.3751	Reactive groups: 0

Topological Properties
Globularity: 0.138378	Sterimol/B1: 2.28662	Sterimol/B2: 2.57927	Sterimol/B3: 5.02371
Sterimol/B4: 5.34885	Sterimol/L: 13.705

Surface and Volume Properties
Accessible surface: 451.758	Positive charged surface: 257.71	Negative charged surface: 194.048	Volume: 223.625
Hydrophobic surface: 246.716	Hydrophilic surface: 205.042

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

MMs02193453
NANOSIN-ZINC01081236