MMsINC Database Search


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MMsINC code: MMs02250538

Type: Neutral
Formula: C₁₆H₂₀N₁₀

SMILES:

n1cnc2n(cnc2c1N)CCCCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C16H20N10/c17-13-11-15(21-7-19-13)25(9-23-11)5-3-1-2-4-6-26-10-24-12-14(18)20-8-22-16(12)26/h7-10H,1-6H2,(H2,17,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0946 kcal/mol

Physical Properties
Molecular Weight: 352.406 g/mol	logS: -4.01272	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0278529	Sterimol/B1: 2.54301	Sterimol/B2: 3.36153	Sterimol/B3: 3.38924
Sterimol/B4: 6.84341	Sterimol/L: 20.8861

Surface and Volume Properties
Accessible surface: 637.951	Positive charged surface: 525.775	Negative charged surface: 112.176	Volume: 327.375
Hydrophobic surface: 325.813	Hydrophilic surface: 312.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.