MMsINC Database Search


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MMsINC code: MMs00580611

Type: Ionized
Formula: C₁₃H₁₉N₆O+

SMILES:

O=C(N1CCN(CC1)C(NC(=[NH2+])N)=N)c1ccccc1

InChI:

InChI=1/C13H18N6O/c14-12(15)17-13(16)19-8-6-18(7-9-19)11(20)10-4-2-1-3-5-10/h1-5H,6-9H2,(H5,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-53.5546 kcal/mol

Physical Properties
Molecular Weight: 275.336 g/mol	logS: -2.19331	SlogP: -1.95743	Reactive groups: 0

Topological Properties
Globularity: 0.0645218	Sterimol/B1: 2.6533	Sterimol/B2: 3.24129	Sterimol/B3: 3.66958
Sterimol/B4: 6.21689	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 522.334	Positive charged surface: 379.478	Negative charged surface: 142.856	Volume: 267.625
Hydrophobic surface: 296.791	Hydrophilic surface: 225.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00580610
CHEMBLOCK-ZINC04789038