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MMsINC code: MMs01223643

Type: Neutral
Formula: C₈H₁₄N₆+2

SMILES:

[NH2+]=C(NCc1cccnc1)NC(=[NH2+])N

InChI:

InChI=1/C8H12N6/c9-7(10)14-8(11)13-5-6-2-1-3-12-4-6/h1-4H,5H2,(H6,9,10,11,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-103.781 kcal/mol

Physical Properties
Molecular Weight: 194.242 g/mol	logS: -0.80135	SlogP: -3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.120469	Sterimol/B1: 2.4475	Sterimol/B2: 3.67045	Sterimol/B3: 4.75984
Sterimol/B4: 4.88944	Sterimol/L: 12.1469

Surface and Volume Properties
Accessible surface: 416.354	Positive charged surface: 336.066	Negative charged surface: 80.2883	Volume: 191.125
Hydrophobic surface: 180.554	Hydrophilic surface: 235.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 5
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

MMs01223645
ENAMINE-ZINC00089386