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MMsINC code: MMs03538542

Type: Ionized
Formula: C₁₄H₁₇N₇+2

SMILES:

[NH2+]=C(N)c1cc(NN=Nc2cc(ccc2)C(=[NH2+])N)ccc1

InChI:

InChI=1/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(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)=25.8883 kcal/mol

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

Topological Properties
Globularity: 0.0654446	Sterimol/B1: 2.56603	Sterimol/B2: 4.27602	Sterimol/B3: 4.96221
Sterimol/B4: 5.46865	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 564.387	Positive charged surface: 384.038	Negative charged surface: 180.349	Volume: 277.5
Hydrophobic surface: 294.867	Hydrophilic surface: 269.52

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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Parent related molecule:

MMs03538541
PUBCHEM-ZINC06092444