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MMsINC code: MMs00298459

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

OCC(Nc1c2ncccc2c([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C13H15N3O3/c1-2-9(8-17)15-11-5-6-12(16(18)19)10-4-3-7-14-13(10)11/h3-7,9,15,17H,2,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.233 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.88655	SlogP: 2.3258	Reactive groups: 0

Topological Properties
Globularity: 0.147568	Sterimol/B1: 2.19029	Sterimol/B2: 4.25406	Sterimol/B3: 5.64621
Sterimol/B4: 6.31205	Sterimol/L: 12.6361

Surface and Volume Properties
Accessible surface: 475.905	Positive charged surface: 291.263	Negative charged surface: 178.372	Volume: 241.75
Hydrophobic surface: 311.174	Hydrophilic surface: 164.731

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