MMsINC Database Search


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MMsINC code: MMs02420283

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(-c2ccccc2)c(N=Nc2c(cccc2C)C)c(nc1N)C

InChI:

InChI=1/C19H19N5/c1-12-8-7-9-13(2)16(12)23-24-17-14(3)21-19(20)22-18(17)15-10-5-4-6-11-15/h4-11H,1-3H3,(H2,20,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9183 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.53267	SlogP: 5.06646	Reactive groups: 0

Topological Properties
Globularity: 0.235764	Sterimol/B1: 2.02948	Sterimol/B2: 5.75694	Sterimol/B3: 6.5492
Sterimol/B4: 7.04924	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 580.093	Positive charged surface: 352.991	Negative charged surface: 224.679	Volume: 317.125
Hydrophobic surface: 473.505	Hydrophilic surface: 106.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.