MMsINC Database Search


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MMsINC code: MMs00472564

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

o1c2c(nc(nc2NC(CC)C(=O)[O-])C)c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c1-3-10(15(19)20)18-14-13-12(16-8(2)17-14)9-6-4-5-7-11(9)21-13/h4-7,10H,3H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6987 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -4.43383	SlogP: 1.62482	Reactive groups: 0

Topological Properties
Globularity: 0.0722856	Sterimol/B1: 2.37614	Sterimol/B2: 5.11285	Sterimol/B3: 5.44871
Sterimol/B4: 5.50501	Sterimol/L: 14.1473

Surface and Volume Properties
Accessible surface: 513.458	Positive charged surface: 300.479	Negative charged surface: 207.006	Volume: 263.5
Hydrophobic surface: 359.298	Hydrophilic surface: 154.16

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:

MMs00472563
AURORAFEINCHEMIE-ZINC05163634