MMsINC Database Search


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MMsINC code: MMs02203380

Type: Neutral
Formula: C₁₀H₁₃N₃O₅

SMILES:

OCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C10H13N3O5/c14-6-2-1-5-11-9-4-3-8(12(15)16)7-10(9)13(17)18/h3-4,7,11,14H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.263 kcal/mol

Physical Properties
Molecular Weight: 255.23 g/mol	logS: -2.9628	SlogP: 1.6874	Reactive groups: 0

Topological Properties
Globularity: 0.0176343	Sterimol/B1: 2.42914	Sterimol/B2: 2.49622	Sterimol/B3: 2.53998
Sterimol/B4: 6.7472	Sterimol/L: 16.2462

Surface and Volume Properties
Accessible surface: 465.09	Positive charged surface: 241.788	Negative charged surface: 223.302	Volume: 216.75
Hydrophobic surface: 245.643	Hydrophilic surface: 219.447

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

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.