MMsINC Database Search


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MMsINC code: MMs01000890

Type: Neutral
Formula: C₉H₁₆N₆+2

SMILES:

[nH+]1c2ncnc(NCC[NH+](C)C)c2[nH]c1

InChI:

InChI=1/C9H14N6/c1-15(2)4-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4307 kcal/mol

Physical Properties
Molecular Weight: 208.269 g/mol	logS: -1.42877	SlogP: -1.6716	Reactive groups: 0

Topological Properties
Globularity: 0.0331377	Sterimol/B1: 2.31705	Sterimol/B2: 2.86158	Sterimol/B3: 3.70287
Sterimol/B4: 5.91851	Sterimol/L: 14.2239

Surface and Volume Properties
Accessible surface: 444.876	Positive charged surface: 413.042	Negative charged surface: 31.8345	Volume: 210.75
Hydrophobic surface: 191.038	Hydrophilic surface: 253.838

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01000892
CHEMDIV-ZINC06721357