MMsINC Database Search


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MMsINC code: MMs02136373

Type: Neutral
Formula: C₁₃H₁₆N₆

SMILES:

n1c2n(nc(c2c(cc1-n1nc(cc1N)C)C)C)C

InChI:

InChI=1/C13H16N6/c1-7-5-11(19-10(14)6-8(2)16-19)15-13-12(7)9(3)17-18(13)4/h5-6H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8529 kcal/mol

Physical Properties
Molecular Weight: 256.313 g/mol	logS: -3.13854	SlogP: 2.02066	Reactive groups: 0

Topological Properties
Globularity: 0.0298557	Sterimol/B1: 2.17826	Sterimol/B2: 2.49804	Sterimol/B3: 3.24015
Sterimol/B4: 8.11143	Sterimol/L: 14.7074

Surface and Volume Properties
Accessible surface: 496.411	Positive charged surface: 331.04	Negative charged surface: 159.314	Volume: 249.75
Hydrophobic surface: 410.598	Hydrophilic surface: 85.813

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

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Ions/Tautomers related molecules: no related molecules available.