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NCID-ZINC01675810

MMsINC code: MMs02311097

Type: Tautomer
Formula: C₇H₇N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N/N

InChI:

InChI=1/C7H7N3O2/c8-9-5-6-2-1-3-7(4-6)10(11)12/h1-5H,8H2/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -2.36191	SlogP: 0.8874	Reactive groups: 0

Topological Properties
Globularity: 0.015217	Sterimol/B1: 2.14301	Sterimol/B2: 2.51097	Sterimol/B3: 2.54386
Sterimol/B4: 5.79481	Sterimol/L: 11.1657

Surface and Volume Properties
Accessible surface: 331.402	Positive charged surface: 162.396	Negative charged surface: 169.006	Volume: 144.625
Hydrophobic surface: 148.596	Hydrophilic surface: 182.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02311096
NCID-ZINC01675810