MMsINC Database Search


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MMsINC code: MMs00580634

Type: Neutral
Formula: C₁₅H₁₈N₁₀

SMILES:

n1c(nc(nc1N1CCCCC1)N)Cn1nc(nn1)-c1ccncc1

InChI:

InChI=1/C15H18N10/c16-14-18-12(19-15(20-14)24-8-2-1-3-9-24)10-25-22-13(21-23-25)11-4-6-17-7-5-11/h4-7H,1-3,8-10H2,(H2,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4497 kcal/mol

Physical Properties
Molecular Weight: 338.379 g/mol	logS: -2.92795	SlogP: 0.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0875336	Sterimol/B1: 2.83796	Sterimol/B2: 2.95212	Sterimol/B3: 5.19495
Sterimol/B4: 7.6011	Sterimol/L: 16.7355

Surface and Volume Properties
Accessible surface: 597.359	Positive charged surface: 453.782	Negative charged surface: 143.577	Volume: 311.5
Hydrophobic surface: 388.537	Hydrophilic surface: 208.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.