MMsINC Database Search


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MMsINC code: MMs02446253

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)=81.7774 kcal/mol

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

Topological Properties
Globularity: 0.0873234	Sterimol/B1: 2.8231	Sterimol/B2: 3.09375	Sterimol/B3: 3.73804
Sterimol/B4: 5.92197	Sterimol/L: 13.8016

Surface and Volume Properties
Accessible surface: 470.831	Positive charged surface: 315.295	Negative charged surface: 155.536	Volume: 231.5
Hydrophobic surface: 246.451	Hydrophilic surface: 224.38

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.