MMsINC Database Search


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MMsINC code: MMs02610538

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

n1c(cc(nc1-c1ccncc1)NCc1ncc(cn1)C)-c1ncccc1

InChI:

InChI=1/C20H17N7/c1-14-11-23-19(24-12-14)13-25-18-10-17(16-4-2-3-7-22-16)26-20(27-18)15-5-8-21-9-6-15/h2-12H,13H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2705 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -3.59187	SlogP: 3.57752	Reactive groups: 0

Topological Properties
Globularity: 0.0216792	Sterimol/B1: 3.6215	Sterimol/B2: 3.62285	Sterimol/B3: 7.19775
Sterimol/B4: 7.28892	Sterimol/L: 17.2479

Surface and Volume Properties
Accessible surface: 650.062	Positive charged surface: 462.89	Negative charged surface: 181.07	Volume: 346.5
Hydrophobic surface: 526.551	Hydrophilic surface: 123.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.