MMsINC Database Search


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MMsINC code: MMs02283518

Type: Tautomer
Formula: C₁₀H₁₆N₅+

SMILES:

[nH+]1c2ncnc(NCCCC)c2n(c1)C

InChI:

InChI=1/C10H15N5/c1-3-4-5-11-9-8-10(13-6-12-9)14-7-15(8)2/h6-7H,3-5H2,1-2H3,(H,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.44899 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -2.49348	SlogP: 1.3536	Reactive groups: 0

Topological Properties
Globularity: 0.023117	Sterimol/B1: 2.38234	Sterimol/B2: 2.38297	Sterimol/B3: 4.16281
Sterimol/B4: 5.97704	Sterimol/L: 14.2946

Surface and Volume Properties
Accessible surface: 447.038	Positive charged surface: 385.672	Negative charged surface: 61.3661	Volume: 212.125
Hydrophobic surface: 252.43	Hydrophilic surface: 194.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs02283517
NCID-ZINC01641527