MMsINC Database Search


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MMsINC code: MMs02390254

Type: Neutral
Formula: C₉H₁₂ClN₃O₄

SMILES:

ClC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2597 kcal/mol

Physical Properties
Molecular Weight: 261.665 g/mol	logS: -1.30755	SlogP: -0.5635	Reactive groups: 0

Topological Properties
Globularity: 0.129978	Sterimol/B1: 2.63566	Sterimol/B2: 3.45655	Sterimol/B3: 4.60531
Sterimol/B4: 4.87642	Sterimol/L: 12.6845

Surface and Volume Properties
Accessible surface: 432.757	Positive charged surface: 265.42	Negative charged surface: 167.336	Volume: 211.625
Hydrophobic surface: 212.314	Hydrophilic surface: 220.443

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