MMsINC Database Search


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MMsINC code: MMs00070333

Type: Neutral
Formula: C₁₁H₉N₃O₃

SMILES:

O=C1NCCc2c1[nH]c1c2cc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H9N3O3/c15-11-10-7(3-4-12-11)8-5-6(14(16)17)1-2-9(8)13-10/h1-2,5,13H,3-4H2,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0327 kcal/mol

Physical Properties
Molecular Weight: 231.211 g/mol	logS: -2.94793	SlogP: 1.36197	Reactive groups: 0

Topological Properties
Globularity: 0.0222399	Sterimol/B1: 2.88043	Sterimol/B2: 2.88687	Sterimol/B3: 3.44083
Sterimol/B4: 5.31947	Sterimol/L: 12.8809

Surface and Volume Properties
Accessible surface: 408.495	Positive charged surface: 215.416	Negative charged surface: 187.268	Volume: 195.625
Hydrophobic surface: 217.28	Hydrophilic surface: 191.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.