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MMsINC code: MMs01696509

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-13-16(9-5-10-18(13)22(24)25)21-19(23)11-4-6-14-12-20-17-8-3-2-7-15(14)17/h2-3,5,7-10,12,20H,4,6,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6893 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.74063	SlogP: 4.34589	Reactive groups: 0

Topological Properties
Globularity: 0.0469861	Sterimol/B1: 2.5638	Sterimol/B2: 3.08815	Sterimol/B3: 4.21446
Sterimol/B4: 6.49353	Sterimol/L: 18.7481

Surface and Volume Properties
Accessible surface: 597.628	Positive charged surface: 331.708	Negative charged surface: 261.797	Volume: 319.125
Hydrophobic surface: 445.199	Hydrophilic surface: 152.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.