MMsINC Database Search


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MMsINC code: MMs02444627

Type: Neutral
Formula: C₉H₁₇N₃O₇

SMILES:

O1C(CNC(=O)N(N=O)C)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C9H17N3O7/c1-12(11-17)9(16)10-3-4-5(13)6(14)7(15)8(18-2)19-4/h4-8,13-15H,3H2,1-2H3,(H,10,16)/t4-,5-,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.504 kcal/mol

Physical Properties
Molecular Weight: 279.249 g/mol	logS: 0.25509	SlogP: -2.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0673661	Sterimol/B1: 3.08158	Sterimol/B2: 3.3091	Sterimol/B3: 4.57543
Sterimol/B4: 6.14696	Sterimol/L: 13.9954

Surface and Volume Properties
Accessible surface: 490.186	Positive charged surface: 360.987	Negative charged surface: 129.198	Volume: 234.125
Hydrophobic surface: 313.469	Hydrophilic surface: 176.717

Pharmacophoric Properties
Hydrogen bond donors: 4	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.