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MMsINC code: MMs00993621

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

o1c2c(ncnc2NC(CC(C)C)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C16H17N3O3/c1-9(2)7-11(16(20)21)19-15-14-13(17-8-18-15)10-5-3-4-6-12(10)22-14/h3-6,8-9,11H,7H2,1-2H3,(H,20,21)(H,17,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7766 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -5.47198	SlogP: 1.9525	Reactive groups: 0

Topological Properties
Globularity: 0.103311	Sterimol/B1: 2.26262	Sterimol/B2: 3.91851	Sterimol/B3: 5.84116
Sterimol/B4: 6.01952	Sterimol/L: 14.678

Surface and Volume Properties
Accessible surface: 530.603	Positive charged surface: 323.86	Negative charged surface: 200.704	Volume: 280.125
Hydrophobic surface: 339.253	Hydrophilic surface: 191.35

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

search links for this molecule:

Parent related molecule:

MMs00993620
CHEMDIV-ZINC05157609