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MMsINC code: MMs00298458

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.131 kcal/mol

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

Topological Properties
Globularity: 0.145909	Sterimol/B1: 2.21002	Sterimol/B2: 4.18191	Sterimol/B3: 5.9313
Sterimol/B4: 6.2759	Sterimol/L: 12.6013

Surface and Volume Properties
Accessible surface: 474.122	Positive charged surface: 290.991	Negative charged surface: 177.552	Volume: 241.75
Hydrophobic surface: 308.959	Hydrophilic surface: 165.163

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.