MMsINC Database Search


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MMsINC code: MMs00541721

Type: Neutral
Formula: C₉H₁₁N₃O₅

SMILES:

OCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C9H11N3O5/c13-5-1-4-10-8-3-2-7(11(14)15)6-9(8)12(16)17/h2-3,6,10,13H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5593 kcal/mol

Physical Properties
Molecular Weight: 241.203 g/mol	logS: -2.76103	SlogP: 1.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0188808	Sterimol/B1: 2.43448	Sterimol/B2: 2.49323	Sterimol/B3: 2.54166
Sterimol/B4: 6.74836	Sterimol/L: 14.9814

Surface and Volume Properties
Accessible surface: 435.958	Positive charged surface: 215.015	Negative charged surface: 220.943	Volume: 199
Hydrophobic surface: 214.985	Hydrophilic surface: 220.973

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.