MMsINC Database Search


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MMsINC code: MMs02212757

Type: Tautomer
Formula: C₇H₇N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)C

InChI:

InChI=1/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-4H,1H3,(H,9,11)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1773 kcal/mol

Physical Properties
Molecular Weight: 197.15 g/mol	logS: -2.63067	SlogP: 0.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0155771	Sterimol/B1: 2.28111	Sterimol/B2: 2.53073	Sterimol/B3: 3.92984
Sterimol/B4: 5.70464	Sterimol/L: 11.2612

Surface and Volume Properties
Accessible surface: 373.96	Positive charged surface: 181.389	Negative charged surface: 192.571	Volume: 161.625
Hydrophobic surface: 182.617	Hydrophilic surface: 191.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02212756
NCID-ZINC00001813