MMsINC Database Search


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MMsINC code: MMs02213323

Type: Neutral
Formula: C₉H₁₂ClN₃O₄

SMILES:

ClCC1OC(N2C=CC(=NC2=O)N)C(O)C1O

InChI:

InChI=1/C9H12ClN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9472 kcal/mol

Physical Properties
Molecular Weight: 261.665 g/mol	logS: -1.04023	SlogP: -1.0216	Reactive groups: 1

Topological Properties
Globularity: 0.0891661	Sterimol/B1: 3.32239	Sterimol/B2: 3.40878	Sterimol/B3: 4.24312
Sterimol/B4: 5.50201	Sterimol/L: 11.8964

Surface and Volume Properties
Accessible surface: 423.439	Positive charged surface: 238.707	Negative charged surface: 184.732	Volume: 211.375
Hydrophobic surface: 133.796	Hydrophilic surface: 289.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.