MMsINC Database Search


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MMsINC code: MMs03421952

Type: Neutral
Formula: C₁₀H₁₉N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1OCC

InChI:

InChI=1/C10H19N3O7/c1-3-19-9-6(11-10(17)13(2)12-18)8(16)7(15)5(4-14)20-9/h5-9,14-16H,3-4H2,1-2H3,(H,11,17)/t5-,6-,7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4436 kcal/mol

Physical Properties
Molecular Weight: 293.276 g/mol	logS: -0.07212	SlogP: -1.8467	Reactive groups: 0

Topological Properties
Globularity: 0.145168	Sterimol/B1: 2.39879	Sterimol/B2: 2.48368	Sterimol/B3: 4.47551
Sterimol/B4: 8.11105	Sterimol/L: 13.9696

Surface and Volume Properties
Accessible surface: 509.134	Positive charged surface: 352.223	Negative charged surface: 156.911	Volume: 253.75
Hydrophobic surface: 310.464	Hydrophilic surface: 198.67

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.