MMsINC Database Search


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MMsINC code: MMs02210315

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\C(=C/c1ccccc1)\C)cccc2

InChI:

InChI=1/C19H16N6/c1-13(11-14-7-3-2-4-8-14)12-20-24-19-22-18-17(23-25-19)15-9-5-6-10-16(15)21-18/h2-12H,1H3,(H2,21,22,24,25)/b13-11+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.848 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -5.89698	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.00734353	Sterimol/B1: 2.39496	Sterimol/B2: 3.03777	Sterimol/B3: 3.3762
Sterimol/B4: 4.81573	Sterimol/L: 20.9798

Surface and Volume Properties
Accessible surface: 607.172	Positive charged surface: 347.556	Negative charged surface: 254.216	Volume: 317.625
Hydrophobic surface: 460.564	Hydrophilic surface: 146.608

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.