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MMsINC code: MMs00304964

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OCCCNc1c2ncccc2c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H13N3O3/c16-8-2-7-13-10-4-5-11(15(17)18)9-3-1-6-14-12(9)10/h1,3-6,13,16H,2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8549 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.55934	SlogP: 1.9373	Reactive groups: 0

Topological Properties
Globularity: 0.015193	Sterimol/B1: 2.3969	Sterimol/B2: 2.49474	Sterimol/B3: 3.14287
Sterimol/B4: 7.07216	Sterimol/L: 14.7966

Surface and Volume Properties
Accessible surface: 463.019	Positive charged surface: 288.378	Negative charged surface: 169.516	Volume: 225.25
Hydrophobic surface: 300.339	Hydrophilic surface: 162.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.