MMsINC Database Search


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MMsINC code: MMs02322551

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C(C)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C10H8N2O3/c1-6(13)9-5-11-10-3-2-7(12(14)15)4-8(9)10/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.167 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.77728	SlogP: 2.2787	Reactive groups: 0

Topological Properties
Globularity: 0.00952069	Sterimol/B1: 2.37298	Sterimol/B2: 2.37712	Sterimol/B3: 3.75453
Sterimol/B4: 5.33919	Sterimol/L: 12.1181

Surface and Volume Properties
Accessible surface: 375.527	Positive charged surface: 163.052	Negative charged surface: 207.172	Volume: 180.125
Hydrophobic surface: 212.672	Hydrophilic surface: 162.855

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.