MMsINC Database Search


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MMsINC code: MMs00757614

Type: Neutral
Formula: C₁₂H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1c(ncnc1N)NCCc1ccccc1

InChI:

InChI=1/C12H13N5O2/c13-11-10(17(18)19)12(16-8-15-11)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2135 kcal/mol

Physical Properties
Molecular Weight: 259.269 g/mol	logS: -3.0472	SlogP: 1.62157	Reactive groups: 0

Topological Properties
Globularity: 0.0655729	Sterimol/B1: 3.61717	Sterimol/B2: 3.61845	Sterimol/B3: 4.38989
Sterimol/B4: 4.69842	Sterimol/L: 15.6158

Surface and Volume Properties
Accessible surface: 488.879	Positive charged surface: 287.735	Negative charged surface: 201.143	Volume: 238.125
Hydrophobic surface: 269.43	Hydrophilic surface: 219.449

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