MMsINC Database Search


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MMsINC code: MMs03453763

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

n1c(N)c2nc(cnc2nc1N)CCc1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.088 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -3.93754	SlogP: 1.91754	Reactive groups: 0

Topological Properties
Globularity: 0.019274	Sterimol/B1: 2.837	Sterimol/B2: 3.08922	Sterimol/B3: 3.75435
Sterimol/B4: 5.22953	Sterimol/L: 18.8072

Surface and Volume Properties
Accessible surface: 576.582	Positive charged surface: 380.034	Negative charged surface: 191.012	Volume: 294.625
Hydrophobic surface: 339.499	Hydrophilic surface: 237.083

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.