MMsINC Database Search


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MMsINC code: MMs03539605

Type: Ionized
Formula: C₁₆H₁₆N₄O+2

SMILES:

o1c2c(cc1-c1ccc(cc1)C(=[NH2+])N)cc(cc2)C(=[NH2+])N

InChI:

InChI=1/C16H14N4O/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)21-14/h1-8H,(H3,17,18)(H3,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5421 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -6.08237	SlogP: -0.9714	Reactive groups: 0

Topological Properties
Globularity: 0.0172698	Sterimol/B1: 2.30806	Sterimol/B2: 2.93154	Sterimol/B3: 3.25618
Sterimol/B4: 4.76307	Sterimol/L: 17.838

Surface and Volume Properties
Accessible surface: 535.818	Positive charged surface: 363.799	Negative charged surface: 166.646	Volume: 273.125
Hydrophobic surface: 284.237	Hydrophilic surface: 251.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs03539604
PUBCHEM-ZINC06093368