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MMsINC code: MMs00235611

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N4O3/c24-19(14-4-3-5-15(12-14)23(25)26)22-10-8-13(9-11-22)18-20-16-6-1-2-7-17(16)21-18/h1-7,12-13H,8-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9129 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.72308	SlogP: 3.4909	Reactive groups: 0

Topological Properties
Globularity: 0.0786423	Sterimol/B1: 3.03424	Sterimol/B2: 3.93684	Sterimol/B3: 4.31763
Sterimol/B4: 6.99311	Sterimol/L: 17.6769

Surface and Volume Properties
Accessible surface: 589.983	Positive charged surface: 323.096	Negative charged surface: 266.887	Volume: 321.5
Hydrophobic surface: 437.414	Hydrophilic surface: 152.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.