MMsINC Database Search


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MMsINC code: MMs03781507

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O=C1NC(=O)N(C=C1C)COCC(O)C[N+](=O)[O-]

InChI:

InChI=1/C9H13N3O6/c1-6-2-11(9(15)10-8(6)14)5-18-4-7(13)3-12(16)17/h2,7,13H,3-5H2,1H3,(H,10,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3235 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.73032	SlogP: -0.9463	Reactive groups: 1

Topological Properties
Globularity: 0.141802	Sterimol/B1: 2.22119	Sterimol/B2: 3.47082	Sterimol/B3: 3.81276
Sterimol/B4: 6.73379	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 458.821	Positive charged surface: 259.553	Negative charged surface: 199.268	Volume: 214.25
Hydrophobic surface: 202.693	Hydrophilic surface: 256.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.