MMsINC Database Search


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MMsINC code: MMs02463881

Type: Neutral
Formula: C₁₁H₁₇N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N(C)C

InChI:

InChI=1/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9499 kcal/mol

Physical Properties
Molecular Weight: 271.273 g/mol	logS: 0.13957	SlogP: -1.6652	Reactive groups: 0

Topological Properties
Globularity: 0.070624	Sterimol/B1: 3.13199	Sterimol/B2: 3.725	Sterimol/B3: 3.73299
Sterimol/B4: 5.42613	Sterimol/L: 13.3587

Surface and Volume Properties
Accessible surface: 468.27	Positive charged surface: 366.351	Negative charged surface: 101.919	Volume: 239.25
Hydrophobic surface: 277.133	Hydrophilic surface: 191.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.