MMsINC Database Search


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MMsINC code: MMs02272716

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OCCCNc1c2c(ncc1)cccc2[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5781 kcal/mol

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

Topological Properties
Globularity: 0.026213	Sterimol/B1: 2.56065	Sterimol/B2: 3.14078	Sterimol/B3: 3.70636
Sterimol/B4: 6.41713	Sterimol/L: 14.3531

Surface and Volume Properties
Accessible surface: 449.124	Positive charged surface: 278.623	Negative charged surface: 164.966	Volume: 223.375
Hydrophobic surface: 307.775	Hydrophilic surface: 141.349

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.