MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00563598

Type: Neutral
Formula: C₉H₇N₃O₂

SMILES:

O=[N+]([O-])c1c2ncccc2c(N)cc1

InChI:

InChI=1/C9H7N3O2/c10-7-3-4-8(12(13)14)9-6(7)2-1-5-11-9/h1-5H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5456 kcal/mol

Physical Properties
Molecular Weight: 189.174 g/mol	logS: -2.48453	SlogP: 1.7252	Reactive groups: 0

Topological Properties
Globularity: 3.3749e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0993	Sterimol/B3: 3.48534
Sterimol/B4: 6.2954	Sterimol/L: 10.5634

Surface and Volume Properties
Accessible surface: 349.872	Positive charged surface: 186.239	Negative charged surface: 158.097	Volume: 164.5
Hydrophobic surface: 207.219	Hydrophilic surface: 142.653

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.