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MMsINC code: MMs00830870

Type: Ionized
Formula: C₁₅H₁₅N₄O₃-

SMILES:

O1CCN(CC1)c1nc(Nc2ccccc2C(=O)[O-])ccn1

InChI:

InChI=1/C15H16N4O3/c20-14(21)11-3-1-2-4-12(11)17-13-5-6-16-15(18-13)19-7-9-22-10-8-19/h1-6H,7-10H2,(H,20,21)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.698 kcal/mol

Physical Properties
Molecular Weight: 299.31 g/mol	logS: -3.2698	SlogP: 0.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0708151	Sterimol/B1: 3.24313	Sterimol/B2: 3.67773	Sterimol/B3: 4.2361
Sterimol/B4: 5.0972	Sterimol/L: 15.9455

Surface and Volume Properties
Accessible surface: 528.723	Positive charged surface: 362.185	Negative charged surface: 166.538	Volume: 277.625
Hydrophobic surface: 385.434	Hydrophilic surface: 143.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00830869
CHEMDIV-ZINC00075469