MMsINC Database Search


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MMsINC code: MMs02442778

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)N(CCN)C1=O

InChI:

InChI=1/C11H17N3O6/c12-2-4-13-7(16)1-3-14(11(13)19)10-9(18)8(17)6(5-15)20-10/h1,3,6,8-10,15,17-18H,2,4-5,12H2/t6-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6795 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: 0.54298	SlogP: -2.838	Reactive groups: 0

Topological Properties
Globularity: 0.0695767	Sterimol/B1: 2.50279	Sterimol/B2: 2.59536	Sterimol/B3: 4.01278
Sterimol/B4: 6.30307	Sterimol/L: 14.3741

Surface and Volume Properties
Accessible surface: 475.097	Positive charged surface: 344.256	Negative charged surface: 130.841	Volume: 243.625
Hydrophobic surface: 214.632	Hydrophilic surface: 260.465

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02442779
NCID-ZINC05119267