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MMsINC code: MMs00068733

Type: Tautomer
Formula: C₁₆H₁₉N₅

SMILES:

n1c(cc(nc1NC(=N)N1CCc2c(C1)cccc2)C)C

InChI:

InChI=1/C16H19N5/c1-11-9-12(2)19-16(18-11)20-15(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3014 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -3.60611	SlogP: 2.76478	Reactive groups: 0

Topological Properties
Globularity: 0.0542535	Sterimol/B1: 2.25912	Sterimol/B2: 2.55736	Sterimol/B3: 4.33358
Sterimol/B4: 7.29102	Sterimol/L: 15.3217

Surface and Volume Properties
Accessible surface: 542.321	Positive charged surface: 361.534	Negative charged surface: 180.788	Volume: 282.25
Hydrophobic surface: 458.473	Hydrophilic surface: 83.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00068732
ASINEX-ZINC00069338