MMsINC Database Search


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MMsINC code: MMs03537593

Type: Neutral
Formula: C₁₁H₁₇N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=CC(=N)N(CCO)C1=O

InChI:

InChI=1/C11H17N3O5/c12-9-1-2-14(11(18)13(9)3-4-15)10-5-7(17)8(6-16)19-10/h1-2,7-8,10,12,15-17H,3-6H2/b12-9-/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6261 kcal/mol

Physical Properties
Molecular Weight: 271.273 g/mol	logS: -0.16819	SlogP: -1.32453	Reactive groups: 0

Topological Properties
Globularity: 0.137308	Sterimol/B1: 2.55151	Sterimol/B2: 3.8701	Sterimol/B3: 4.72347
Sterimol/B4: 5.66844	Sterimol/L: 13.2972

Surface and Volume Properties
Accessible surface: 476.296	Positive charged surface: 345.306	Negative charged surface: 130.99	Volume: 239.25
Hydrophobic surface: 252.811	Hydrophilic surface: 223.485

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.