MMsINC Database Search


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MMsINC code: MMs01186245

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

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

InChI:

InChI=1/C14H17N3O3/c1-4-17-12-6-5-10(14(19)20)7-11(12)16-13(17)8(2)15-9(3)18/h5-8H,4H2,1-3H3,(H,15,18)(H,19,20)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9987 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -2.56817	SlogP: 0.9787	Reactive groups: 0

Topological Properties
Globularity: 0.09661	Sterimol/B1: 2.47119	Sterimol/B2: 3.34792	Sterimol/B3: 3.75341
Sterimol/B4: 8.68989	Sterimol/L: 14.8318

Surface and Volume Properties
Accessible surface: 505.882	Positive charged surface: 281.456	Negative charged surface: 224.427	Volume: 262.75
Hydrophobic surface: 311.957	Hydrophilic surface: 193.925

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:

MMs01186244
COMGENEX-ZINC06690735