MMsINC Database Search


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MMsINC code: MMs03018228

Type: Neutral
Formula: C₁₂H₁₃N₃O₄

SMILES:

OC(CNc1c2c(ncc1)cccc2[N+](=O)[O-])CO

InChI:

InChI=1/C12H13N3O4/c16-7-8(17)6-14-10-4-5-13-9-2-1-3-11(12(9)10)15(18)19/h1-5,8,16-17H,6-7H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.798 kcal/mol

Physical Properties
Molecular Weight: 263.253 g/mol	logS: -2.15503	SlogP: 0.9081	Reactive groups: 0

Topological Properties
Globularity: 0.0493805	Sterimol/B1: 2.83169	Sterimol/B2: 3.60606	Sterimol/B3: 3.62145
Sterimol/B4: 6.53685	Sterimol/L: 14.1311

Surface and Volume Properties
Accessible surface: 452.832	Positive charged surface: 274.677	Negative charged surface: 172.748	Volume: 231.5
Hydrophobic surface: 274.694	Hydrophilic surface: 178.138

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.