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MMsINC code: MMs03536914

Type: Neutral
Formula: C₉H₁₁N₃O₇

SMILES:

O1C(CO)C(O)CC1N1C=C([N+](=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C9H11N3O7/c13-3-6-5(14)1-7(19-6)11-2-4(12(17)18)8(15)10-9(11)16/h2,5-7,13-14H,1,3H2,(H,10,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6649 kcal/mol

Physical Properties
Molecular Weight: 273.201 g/mol	logS: -1.10222	SlogP: -1.8755	Reactive groups: 1

Topological Properties
Globularity: 0.147108	Sterimol/B1: 2.96475	Sterimol/B2: 3.42261	Sterimol/B3: 3.92545
Sterimol/B4: 4.13692	Sterimol/L: 13.365

Surface and Volume Properties
Accessible surface: 435.089	Positive charged surface: 253.158	Negative charged surface: 181.931	Volume: 208.75
Hydrophobic surface: 140.897	Hydrophilic surface: 294.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.