MMsINC Database Search


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MMsINC code: MMs03739578

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1NN)cc(cc2)C

InChI:

InChI=1/C14H16N6/c1-8-4-5-11-12(6-8)17-14(13(16-11)18-15)20-10(3)7-9(2)19-20/h4-7H,15H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.522 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -2.26202	SlogP: 2.02636	Reactive groups: 0

Topological Properties
Globularity: 0.0613269	Sterimol/B1: 3.11031	Sterimol/B2: 3.1712	Sterimol/B3: 4.22142
Sterimol/B4: 7.20344	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 516.869	Positive charged surface: 332.764	Negative charged surface: 184.105	Volume: 261.25
Hydrophobic surface: 379.632	Hydrophilic surface: 137.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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.