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MMsINC code: MMs01726626

Type: Neutral
Formula: C₁₄H₁₇N₇+2

SMILES:

[NH2+]=C(N)c1ccc(NN=Nc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3636 kcal/mol

Physical Properties
Molecular Weight: 283.339 g/mol	logS: -3.83195	SlogP: -1.2738	Reactive groups: 0

Topological Properties
Globularity: 0.027149	Sterimol/B1: 3.19046	Sterimol/B2: 3.19723	Sterimol/B3: 3.22743
Sterimol/B4: 5.17379	Sterimol/L: 18.6217

Surface and Volume Properties
Accessible surface: 563.281	Positive charged surface: 379.858	Negative charged surface: 183.423	Volume: 274.875
Hydrophobic surface: 291.144	Hydrophilic surface: 272.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs01726627
FDA-ZINC03830706