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MMsINC code: MMs02325645

Type: Neutral
Formula: C₁₅H₂₂N₆+2

SMILES:

[NH+](CC[NH+]=C(Nc1ncccc1)Nc1ncccc1)(C)C

InChI:

InChI=1/C15H20N6/c1-21(2)12-11-18-15(19-13-7-3-5-9-16-13)20-14-8-4-6-10-17-14/h3-10H,11-12H2,1-2H3,(H2,16,17,18,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.35511 kcal/mol

Physical Properties
Molecular Weight: 286.383 g/mol	logS: -1.30217	SlogP: -1.4183	Reactive groups: 0

Topological Properties
Globularity: 0.12531	Sterimol/B1: 2.81313	Sterimol/B2: 4.38168	Sterimol/B3: 4.93412
Sterimol/B4: 8.0083	Sterimol/L: 14.4497

Surface and Volume Properties
Accessible surface: 563.265	Positive charged surface: 439.413	Negative charged surface: 123.851	Volume: 300.625
Hydrophobic surface: 429.929	Hydrophilic surface: 133.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02325647
NCID-ZINC01694457