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MMsINC code: MMs03777377

Type: Ionized
Formula: C₁₃H₁₈N₃O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ncccc1)CC(C)C

InChI:

InChI=1/C13H19N3O3/c1-9(2)7-11(12(17)18)16-13(19)15-8-10-5-3-4-6-14-10/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9639 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.08272	SlogP: 0.3118	Reactive groups: 1

Topological Properties
Globularity: 0.114494	Sterimol/B1: 2.34981	Sterimol/B2: 2.68886	Sterimol/B3: 4.38455
Sterimol/B4: 7.33668	Sterimol/L: 14.0712

Surface and Volume Properties
Accessible surface: 502.547	Positive charged surface: 327.36	Negative charged surface: 175.187	Volume: 259.5
Hydrophobic surface: 309.83	Hydrophilic surface: 192.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03777376
PUBCHEM-ZINC06512948