MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02347849

Type: Ionized
Formula: C₁₆H₁₅N₆O₂-

SMILES:

O=C([O-])c1ccc(N(Cc2nc3c(nc2)cc(nc3N)N)C)cc1

InChI:

InChI=1/C16H16N6O2/c1-22(11-4-2-9(3-5-11)16(23)24)8-10-7-19-12-6-13(17)21-15(18)14(12)20-10/h2-7H,8H2,1H3,(H,23,24)(H4,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7765 kcal/mol

Physical Properties
Molecular Weight: 323.336 g/mol	logS: -1.5683	SlogP: 0.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0581256	Sterimol/B1: 2.36151	Sterimol/B2: 2.45672	Sterimol/B3: 4.55173
Sterimol/B4: 6.26424	Sterimol/L: 17.9892

Surface and Volume Properties
Accessible surface: 557.436	Positive charged surface: 363.847	Negative charged surface: 193.589	Volume: 298.125
Hydrophobic surface: 262.365	Hydrophilic surface: 295.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02347848
NCID-ZINC01723630