MMsINC Database Search


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MMsINC code: MMs03453705

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

n1c(N)c2nc(cnc2nc1N)CCc1c2c(ncc1)cccc2

InChI:

InChI=1/C17H15N7/c18-15-14-16(24-17(19)23-15)21-9-11(22-14)6-5-10-7-8-20-13-4-2-1-3-12(10)13/h1-4,7-9H,5-6H2,(H4,18,19,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8438 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -3.78462	SlogP: 1.91754	Reactive groups: 0

Topological Properties
Globularity: 0.0152345	Sterimol/B1: 2.54945	Sterimol/B2: 2.72289	Sterimol/B3: 2.72693
Sterimol/B4: 7.44666	Sterimol/L: 17.4852

Surface and Volume Properties
Accessible surface: 544.679	Positive charged surface: 368.494	Negative charged surface: 171.506	Volume: 295
Hydrophobic surface: 308.761	Hydrophilic surface: 235.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.