MMsINC Database Search


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MMsINC code: MMs03334428

Type: Neutral
Formula: C₁₁H₁₅ClN₄O₄

SMILES:

ClC1C(O)C(OC1n1c2NC=NCC(O)c2nc1)CO

InChI:

InChI=1/C11H15ClN4O4/c12-7-9(19)6(2-17)20-11(7)16-4-15-8-5(18)1-13-3-14-10(8)16/h3-7,9,11,17-19H,1-2H2,(H,13,14)/t5-,6-,7+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.293 kcal/mol

Physical Properties
Molecular Weight: 302.718 g/mol	logS: -0.9927	SlogP: -0.1608	Reactive groups: 0

Topological Properties
Globularity: 0.108149	Sterimol/B1: 2.13361	Sterimol/B2: 4.00315	Sterimol/B3: 4.23535
Sterimol/B4: 5.37723	Sterimol/L: 13.7392

Surface and Volume Properties
Accessible surface: 478.799	Positive charged surface: 354.451	Negative charged surface: 124.349	Volume: 249
Hydrophobic surface: 227.056	Hydrophilic surface: 251.743

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.