MMsINC Database Search


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MMsINC code: MMs02352054

Type: Neutral
Formula: C₁₆H₁₃N₉

SMILES:

n1c(nc(nc1N)N)-c1ccc(Nc2nnnc3c2cccc3)cc1

InChI:

InChI=1/C16H13N9/c17-15-20-13(21-16(18)22-15)9-5-7-10(8-6-9)19-14-11-3-1-2-4-12(11)23-25-24-14/h1-8H,(H,19,23,24)(H4,17,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7518 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -5.8143	SlogP: 1.7848	Reactive groups: 0

Topological Properties
Globularity: 0.0114824	Sterimol/B1: 2.097	Sterimol/B2: 3.06354	Sterimol/B3: 3.55066
Sterimol/B4: 5.75022	Sterimol/L: 18.3861

Surface and Volume Properties
Accessible surface: 565.306	Positive charged surface: 325.899	Negative charged surface: 200.143	Volume: 295
Hydrophobic surface: 308.482	Hydrophilic surface: 256.824

Pharmacophoric Properties
Hydrogen bond donors: 3	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.