MMsINC Database Search


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MMsINC code: MMs01185393

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CNC(=O)CC

InChI:

InChI=1/C14H17N3O3/c1-3-13(18)15-8-12-16-10-7-9(14(19)20)5-6-11(10)17(12)4-2/h5-7H,3-4,8H2,1-2H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5074 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -2.44273	SlogP: 0.9787	Reactive groups: 0

Topological Properties
Globularity: 0.0711548	Sterimol/B1: 2.43857	Sterimol/B2: 3.92548	Sterimol/B3: 4.40673
Sterimol/B4: 4.58851	Sterimol/L: 16.2119

Surface and Volume Properties
Accessible surface: 497.194	Positive charged surface: 296.237	Negative charged surface: 200.957	Volume: 261.875
Hydrophobic surface: 293.369	Hydrophilic surface: 203.825

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

MMs01185392
COMGENEX-ZINC06690127