MMsINC Database Search


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MMsINC code: MMs02001400

Type: Tautomer
Formula: C₁₄H₂₆N₇+3

SMILES:

[nH+]1c2ncnc(NCCC[NH+]3CC[NH+](CC3)CC)c2[nH]c1

InChI:

InChI=1/C14H23N7/c1-2-20-6-8-21(9-7-20)5-3-4-15-13-12-14(17-10-16-12)19-11-18-13/h10-11H,2-9H2,1H3,(H2,15,16,17,18,19)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0565 kcal/mol

Physical Properties
Molecular Weight: 292.411 g/mol	logS: -1.98009	SlogP: -2.6227	Reactive groups: 0

Topological Properties
Globularity: 0.0286356	Sterimol/B1: 2.43338	Sterimol/B2: 3.34246	Sterimol/B3: 4.16193
Sterimol/B4: 5.78421	Sterimol/L: 19.2407

Surface and Volume Properties
Accessible surface: 578.47	Positive charged surface: 521.246	Negative charged surface: 57.2245	Volume: 302.625
Hydrophobic surface: 314.533	Hydrophilic surface: 263.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02001399
IFLAB-ZINC02719653