MMsINC Database Search


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MMsINC code: MMs02322992

Type: Neutral
Formula: C₉H₇N₃O₃

SMILES:

O\N=C\c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C9H7N3O3/c13-11-5-6-4-10-9-2-1-7(12(14)15)3-8(6)9/h1-5,10,13H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0903 kcal/mol

Physical Properties
Molecular Weight: 205.173 g/mol	logS: -2.28634	SlogP: 1.8842	Reactive groups: 0

Topological Properties
Globularity: 1.99033e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09786	Sterimol/B3: 4.51043
Sterimol/B4: 5.34175	Sterimol/L: 11.0816

Surface and Volume Properties
Accessible surface: 386.59	Positive charged surface: 179.564	Negative charged surface: 201.215	Volume: 174.75
Hydrophobic surface: 161.3	Hydrophilic surface: 225.29

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.