MMsINC Database Search


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MMsINC code: MMs02446252

Type: Neutral
Formula: C₉H₁₇N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)CC)C1O

InChI:

InChI=1/C9H17N3O7/c1-2-12(11-18)9(17)10-5-7(15)6(14)4(3-13)19-8(5)16/h4-8,13-16H,2-3H2,1H3,(H,10,17)/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1187 kcal/mol

Physical Properties
Molecular Weight: 279.249 g/mol	logS: 0.27306	SlogP: -2.5008	Reactive groups: 0

Topological Properties
Globularity: 0.260204	Sterimol/B1: 2.51985	Sterimol/B2: 3.71763	Sterimol/B3: 4.40009
Sterimol/B4: 6.54013	Sterimol/L: 12.0992

Surface and Volume Properties
Accessible surface: 456.667	Positive charged surface: 312.243	Negative charged surface: 144.424	Volume: 231.75
Hydrophobic surface: 246.776	Hydrophilic surface: 209.891

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.