MMsINC Database Search


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MMsINC code: MMs01081594

Type: Ionized
Formula: C₇H₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C7H7N3O2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.641 kcal/mol

Physical Properties
Molecular Weight: 166.16 g/mol	logS: -2.6036	SlogP: -0.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0537714	Sterimol/B1: 2.23536	Sterimol/B2: 2.41278	Sterimol/B3: 2.83898
Sterimol/B4: 4.75615	Sterimol/L: 11.0919

Surface and Volume Properties
Accessible surface: 343.574	Positive charged surface: 185.1	Negative charged surface: 158.474	Volume: 149.75
Hydrophobic surface: 137.438	Hydrophilic surface: 206.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01081593
CHEMSTAR-ZINC02565176