MMsINC Database Search


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

MMsINC code: MMs02220304

Type: Neutral
Formula: C₈H₇N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1C=NN(C)C1=O

InChI:

InChI=1/C8H7N5O4/c1-11-8(14)12(5-10-11)9-4-6-2-3-7(17-6)13(15)16/h2-5H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.555 kcal/mol

Physical Properties
Molecular Weight: 237.175 g/mol	logS: -2.89167	SlogP: 0.8324	Reactive groups: 0

Topological Properties
Globularity: 0.00482978	Sterimol/B1: 2.09799	Sterimol/B2: 2.513	Sterimol/B3: 4.15206
Sterimol/B4: 4.68862	Sterimol/L: 15.1289

Surface and Volume Properties
Accessible surface: 437.126	Positive charged surface: 235.523	Negative charged surface: 201.603	Volume: 191.375
Hydrophobic surface: 196.108	Hydrophilic surface: 241.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.