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MMsINC code: MMs01185872

Type: Ionized
Formula: C₁₆H₁₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)C)C

InChI:

InChI=1/C16H19N3O3/c1-9(17-10(2)20)15-18-13-7-12(16(21)22)5-6-14(13)19(15)8-11-3-4-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6073 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.86967	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 0.147305	Sterimol/B1: 2.11133	Sterimol/B2: 5.7146	Sterimol/B3: 6.04027
Sterimol/B4: 6.52648	Sterimol/L: 14.9823

Surface and Volume Properties
Accessible surface: 549.572	Positive charged surface: 311.848	Negative charged surface: 237.725	Volume: 290.875
Hydrophobic surface: 342.234	Hydrophilic surface: 207.338

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:

MMs01185871
COMGENEX-ZINC06690467