MMsINC Database Search


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MMsINC code: MMs03408082

Type: Neutral
Formula: C₁₁H₂₁N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1OCCC

InChI:

InChI=1/C11H21N3O7/c1-3-4-20-10-7(12-11(18)14(2)13-19)9(17)8(16)6(5-15)21-10/h6-10,15-17H,3-5H2,1-2H3,(H,12,18)/t6-,7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9537 kcal/mol

Physical Properties
Molecular Weight: 307.303 g/mol	logS: -0.27389	SlogP: -1.4566	Reactive groups: 0

Topological Properties
Globularity: 0.0785984	Sterimol/B1: 2.04383	Sterimol/B2: 3.15494	Sterimol/B3: 3.35263
Sterimol/B4: 9.89613	Sterimol/L: 13.3305

Surface and Volume Properties
Accessible surface: 538.713	Positive charged surface: 385.083	Negative charged surface: 153.63	Volume: 268
Hydrophobic surface: 349.012	Hydrophilic surface: 189.701

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.