MMsINC Database Search


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MMsINC code: MMs02238621

Type: Ionized
Formula: C₁₄H₁₄N₃O₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H15N3O3/c1-8(2)12(14(19)20)17-13(18)11-7-15-9-5-3-4-6-10(9)16-11/h3-8,12H,1-2H3,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6138 kcal/mol

Physical Properties
Molecular Weight: 272.284 g/mol	logS: -1.97017	SlogP: 0.1341	Reactive groups: 0

Topological Properties
Globularity: 0.066906	Sterimol/B1: 3.26587	Sterimol/B2: 4.03684	Sterimol/B3: 4.45836
Sterimol/B4: 4.95236	Sterimol/L: 14.9682

Surface and Volume Properties
Accessible surface: 492.73	Positive charged surface: 288.239	Negative charged surface: 204.491	Volume: 254
Hydrophobic surface: 308.557	Hydrophilic surface: 184.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02238620
NCID-ZINC01581179