MMsINC Database Search


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MMsINC code: MMs01086340

Type: Tautomer
Formula: C₁₆H₂₀N₆

SMILES:

Nc1cc(ccc1)C(NCCNC(=N)c1cc(N)ccc1)=N

InChI:

InChI=1/C16H20N6/c17-13-5-1-3-11(9-13)15(19)21-7-8-22-16(20)12-4-2-6-14(18)10-12/h1-6,9-10H,7-8,17-18H2,(H2,19,21)(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6694 kcal/mol

Physical Properties
Molecular Weight: 296.378 g/mol	logS: -3.31476	SlogP: 1.38114	Reactive groups: 0

Topological Properties
Globularity: 0.00280988	Sterimol/B1: 2.37465	Sterimol/B2: 2.37545	Sterimol/B3: 2.5611
Sterimol/B4: 6.37577	Sterimol/L: 20.1333

Surface and Volume Properties
Accessible surface: 575.896	Positive charged surface: 368.751	Negative charged surface: 207.145	Volume: 298.625
Hydrophobic surface: 345.002	Hydrophilic surface: 230.894

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01086339
CHEMSTAR-ZINC04014027