MMsINC Database Search


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MMsINC code: MMs02420264

Type: Neutral
Formula: C₁₈H₁₇N₅

SMILES:

n1c(-c2ccccc2)c(N=Nc2ccccc2C)c(nc1N)C

InChI:

InChI=1/C18H17N5/c1-12-8-6-7-11-15(12)22-23-16-13(2)20-18(19)21-17(16)14-9-4-3-5-10-14/h3-11H,1-2H3,(H2,19,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8312 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -5.3722	SlogP: 4.75804	Reactive groups: 0

Topological Properties
Globularity: 0.0745485	Sterimol/B1: 2.5178	Sterimol/B2: 3.83128	Sterimol/B3: 4.58476
Sterimol/B4: 8.26066	Sterimol/L: 13.8502

Surface and Volume Properties
Accessible surface: 551.259	Positive charged surface: 333.09	Negative charged surface: 214.366	Volume: 301.75
Hydrophobic surface: 445.719	Hydrophilic surface: 105.54

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.