MMsINC Database Search


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MMsINC code: MMs01927097

Type: Ionized
Formula: C₁₆H₁₄N₃O₃-

SMILES:

o1c2c(ncnc2N2CCC(CC2)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C16H15N3O3/c20-16(21)10-5-7-19(8-6-10)15-14-13(17-9-18-15)11-3-1-2-4-12(11)22-14/h1-4,9-10H,5-8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.32 kcal/mol

Physical Properties
Molecular Weight: 296.306 g/mol	logS: -4.35237	SlogP: 1.3423	Reactive groups: 0

Topological Properties
Globularity: 0.032622	Sterimol/B1: 3.04867	Sterimol/B2: 3.46676	Sterimol/B3: 3.83964
Sterimol/B4: 6.27307	Sterimol/L: 16.2463

Surface and Volume Properties
Accessible surface: 506.344	Positive charged surface: 331.615	Negative charged surface: 168.766	Volume: 270.375
Hydrophobic surface: 342.751	Hydrophilic surface: 163.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01927096
IBS-ZINC05164783