MMsINC Database Search


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MMsINC code: MMs02550676

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0143 kcal/mol

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

Topological Properties
Globularity: 0.121975	Sterimol/B1: 2.48571	Sterimol/B2: 3.77219	Sterimol/B3: 4.71999
Sterimol/B4: 5.55773	Sterimol/L: 14.216

Surface and Volume Properties
Accessible surface: 456.209	Positive charged surface: 250.326	Negative charged surface: 205.884	Volume: 214.875
Hydrophobic surface: 262.195	Hydrophilic surface: 194.014

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.