MMsINC Database Search


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MMsINC code: MMs00077710

Type: Tautomer
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1NC(Nc1ccccc1-c1ccccc1)=N)C)C

InChI:

InChI=1/C19H19N5/c1-13-12-14(2)22-19(21-13)24-18(20)23-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4332 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -6.01057	SlogP: 4.21921	Reactive groups: 0

Topological Properties
Globularity: 0.20521	Sterimol/B1: 3.14001	Sterimol/B2: 3.99792	Sterimol/B3: 5.54053
Sterimol/B4: 7.04102	Sterimol/L: 15.3504

Surface and Volume Properties
Accessible surface: 582.349	Positive charged surface: 374.538	Negative charged surface: 205.578	Volume: 318
Hydrophobic surface: 504.708	Hydrophilic surface: 77.641

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00077709
ASINEX-ZINC00117841