MMsINC Database Search


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MMsINC code: MMs02231303

Type: Neutral
Formula: C₈H₁₄N₆+2

SMILES:

[NH2+]=C(Nc1ccc(NC(=[NH2+])N)cc1)N

InChI:

InChI=1/C8H12N6/c9-7(10)13-5-1-2-6(4-3-5)14-8(11)12/h1-4H,(H4,9,10,13)(H4,11,12,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-94.2008 kcal/mol

Physical Properties
Molecular Weight: 194.242 g/mol	logS: -2.03622	SlogP: -3.342	Reactive groups: 0

Topological Properties
Globularity: 0.0209643	Sterimol/B1: 2.097	Sterimol/B2: 2.47535	Sterimol/B3: 2.95986
Sterimol/B4: 5.00041	Sterimol/L: 14.3758

Surface and Volume Properties
Accessible surface: 418.934	Positive charged surface: 323.836	Negative charged surface: 95.0978	Volume: 188.625
Hydrophobic surface: 114.998	Hydrophilic surface: 303.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 6
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02231304
NCID-ZINC01571105