MMsINC Database Search


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MMsINC code: MMs01731165

Type: Neutral
Formula: C₈H₁₀N₃O₂+

SMILES:

O=C(N)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C8H9N3O2/c1-11-5-6(8(9)12)2-3-7(11)4-10-13/h2-5H,1H3,(H2,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9097 kcal/mol

Physical Properties
Molecular Weight: 180.187 g/mol	logS: -0.22273	SlogP: -0.2227	Reactive groups: 0

Topological Properties
Globularity: 0.00957709	Sterimol/B1: 2.09911	Sterimol/B2: 2.29005	Sterimol/B3: 2.51294
Sterimol/B4: 6.01868	Sterimol/L: 12.4968

Surface and Volume Properties
Accessible surface: 372.802	Positive charged surface: 261.901	Negative charged surface: 110.9	Volume: 166.25
Hydrophobic surface: 132.118	Hydrophilic surface: 240.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.