MMsINC Database Search


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MMsINC code: MMs02316217

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

Oc1c2Cc3c(-c2ccc1[N+](=O)[O-])cccc3

InChI:

InChI=1/C13H9NO3/c15-13-11-7-8-3-1-2-4-9(8)10(11)5-6-12(13)14(16)17/h1-6,15H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1099 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -4.39697	SlogP: 2.87157	Reactive groups: 0

Topological Properties
Globularity: 0.0101393	Sterimol/B1: 2.26993	Sterimol/B2: 2.48709	Sterimol/B3: 3.5725
Sterimol/B4: 4.46247	Sterimol/L: 13.4376

Surface and Volume Properties
Accessible surface: 408.888	Positive charged surface: 194.859	Negative charged surface: 202.915	Volume: 202.25
Hydrophobic surface: 295.32	Hydrophilic surface: 113.568

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.