MMsINC Database Search


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MMsINC code: MMs02544842

Type: Neutral
Formula: C₁₁H₁₀N₂O₅

SMILES:

O(C(=O)CC(N=C=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C11H10N2O5/c1-18-11(15)6-10(12-7-14)8-3-2-4-9(5-8)13(16)17/h2-5,10H,6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0032 kcal/mol

Physical Properties
Molecular Weight: 250.21 g/mol	logS: -2.33955	SlogP: 1.6303	Reactive groups: 1

Topological Properties
Globularity: 0.121752	Sterimol/B1: 2.48865	Sterimol/B2: 3.76907	Sterimol/B3: 4.72742
Sterimol/B4: 5.55108	Sterimol/L: 14.2149

Surface and Volume Properties
Accessible surface: 457.203	Positive charged surface: 252.004	Negative charged surface: 205.199	Volume: 214.625
Hydrophobic surface: 263.713	Hydrophilic surface: 193.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.