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MMsINC code: MMs01894398

Type: Tautomer
Formula: C₁₆H₁₉N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)C)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.791 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -3.15244	SlogP: 2.17132	Reactive groups: 0

Topological Properties
Globularity: 0.0236176	Sterimol/B1: 3.00403	Sterimol/B2: 3.1977	Sterimol/B3: 4.1279
Sterimol/B4: 6.05854	Sterimol/L: 16.5458

Surface and Volume Properties
Accessible surface: 527.318	Positive charged surface: 404.671	Negative charged surface: 117.018	Volume: 279
Hydrophobic surface: 435.564	Hydrophilic surface: 91.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01894397
IBS-ZINC04805618