MMsINC Database Search


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MMsINC code: MMs02484470

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C(Nc1ccc(cc1[N+](=O)[O-])C=C)C

InChI:

InChI=1/C10H10N2O3/c1-3-8-4-5-9(11-7(2)13)10(6-8)12(14)15/h3-6H,1H2,2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6059 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -3.48125	SlogP: 2.1962	Reactive groups: 0

Topological Properties
Globularity: 0.0159489	Sterimol/B1: 2.27479	Sterimol/B2: 2.54032	Sterimol/B3: 2.76623
Sterimol/B4: 6.26437	Sterimol/L: 13.0511

Surface and Volume Properties
Accessible surface: 396.09	Positive charged surface: 189.988	Negative charged surface: 206.102	Volume: 186.5
Hydrophobic surface: 246.66	Hydrophilic surface: 149.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.