MMsINC Database Search


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MMsINC code: MMs02450865

Type: Ionized
Formula: C₉H₁₄N₃O+

SMILES:

O=C(NN)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C9H13N3O/c10-8(9(13)12-11)6-7-4-2-1-3-5-7/h1-5,8H,6,10-11H2,(H,12,13)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0333 kcal/mol

Physical Properties
Molecular Weight: 180.231 g/mol	logS: -1.34537	SlogP: -1.17053	Reactive groups: 0

Topological Properties
Globularity: 0.100996	Sterimol/B1: 3.04902	Sterimol/B2: 3.35211	Sterimol/B3: 3.39346
Sterimol/B4: 3.89714	Sterimol/L: 13.0792

Surface and Volume Properties
Accessible surface: 394.393	Positive charged surface: 260.935	Negative charged surface: 133.459	Volume: 184.375
Hydrophobic surface: 215.106	Hydrophilic surface: 179.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02450864
NCID-ZINC05279132