MMsINC Database Search


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MMsINC code: MMs00056488

Type: Neutral
Formula: C₉H₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1n[nH]cc1

InChI:

InChI=1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.076 kcal/mol

Physical Properties
Molecular Weight: 189.174 g/mol	logS: -3.00633	SlogP: 1.9849	Reactive groups: 0

Topological Properties
Globularity: 2.19748e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 2.44422
Sterimol/B4: 4.90288	Sterimol/L: 12.7196

Surface and Volume Properties
Accessible surface: 366.053	Positive charged surface: 159.587	Negative charged surface: 206.466	Volume: 167.875
Hydrophobic surface: 192.031	Hydrophilic surface: 174.022

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.