MMsINC Database Search


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MMsINC code: MMs02382087

Type: Neutral
Formula: C₁₀H₁₈N₆+2

SMILES:

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

InChI:

InChI=1/C10H16N6/c1-16(2)5-3-4-11-9-8-10(13-6-12-8)15-7-14-9/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0472 kcal/mol

Physical Properties
Molecular Weight: 222.296 g/mol	logS: -1.63054	SlogP: -1.2815	Reactive groups: 0

Topological Properties
Globularity: 0.0296014	Sterimol/B1: 2.34668	Sterimol/B2: 3.83625	Sterimol/B3: 4.35485
Sterimol/B4: 4.72253	Sterimol/L: 15.4063

Surface and Volume Properties
Accessible surface: 477.137	Positive charged surface: 441.527	Negative charged surface: 35.6101	Volume: 226.5
Hydrophobic surface: 222.567	Hydrophilic surface: 254.57

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

MMs02382088
NCID-ZINC03953888