MMsINC Database Search


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MMsINC code: MMs03223107

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

O=C(N(O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C8H8N2O4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.075 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -2.18795	SlogP: 1.3369	Reactive groups: 0

Topological Properties
Globularity: 0.0546199	Sterimol/B1: 2.72567	Sterimol/B2: 3.15127	Sterimol/B3: 3.27561
Sterimol/B4: 4.06396	Sterimol/L: 12.3957

Surface and Volume Properties
Accessible surface: 370.641	Positive charged surface: 170.248	Negative charged surface: 200.393	Volume: 167.5
Hydrophobic surface: 213.98	Hydrophilic surface: 156.661

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

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Ions/Tautomers related molecules: no related molecules available.