MMsINC Database Search


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MMsINC code: MMs03205006

Type: Neutral
Formula: C₂₄H₁₇N₅

SMILES:

[nH]1c(c(nc1N=Nc1c2ncccc2ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N5/c1-3-9-18(10-4-1)22-23(19-11-5-2-6-12-19)27-24(26-22)29-28-20-15-7-13-17-14-8-16-25-21(17)20/h1-16H,(H,26,27)/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.029 kcal/mol

Physical Properties
Molecular Weight: 375.435 g/mol	logS: -7.86254	SlogP: 6.7073	Reactive groups: 0

Topological Properties
Globularity: 0.0185395	Sterimol/B1: 2.8773	Sterimol/B2: 2.98479	Sterimol/B3: 3.17706
Sterimol/B4: 8.55688	Sterimol/L: 18.2646

Surface and Volume Properties
Accessible surface: 668.383	Positive charged surface: 389.094	Negative charged surface: 273.6	Volume: 366.5
Hydrophobic surface: 597.887	Hydrophilic surface: 70.496

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.