MMsINC Database Search


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MMsINC code: MMs00465552

Type: Neutral
Formula: C₁₃H₁₇N₅O+2

SMILES:

O=C(N)c1ccc[n+](c1)Cc1c[n+](C)c(nc1N)C

InChI:

InChI=1/C13H15N5O/c1-9-16-12(14)11(6-17(9)2)8-18-5-3-4-10(7-18)13(15)19/h3-7,14H,8H2,1-2H3,(H-,15,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0943 kcal/mol

Physical Properties
Molecular Weight: 259.313 g/mol	logS: -0.81329	SlogP: -0.14298	Reactive groups: 0

Topological Properties
Globularity: 0.124923	Sterimol/B1: 2.19009	Sterimol/B2: 3.26931	Sterimol/B3: 5.25752
Sterimol/B4: 5.98072	Sterimol/L: 13.8656

Surface and Volume Properties
Accessible surface: 482.736	Positive charged surface: 365.591	Negative charged surface: 117.145	Volume: 252
Hydrophobic surface: 241.539	Hydrophilic surface: 241.197

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

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Ions/Tautomers related molecules: no related molecules available.