MMsINC Database Search


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MMsINC code: MMs02218060

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

OC1c2cc([N+](=O)[O-])ccc2-c2c1cccc2

InChI:

InChI=1/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1435 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -4.49491	SlogP: 2.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0153638	Sterimol/B1: 2.60129	Sterimol/B2: 2.71007	Sterimol/B3: 2.80071
Sterimol/B4: 5.77196	Sterimol/L: 13.5304

Surface and Volume Properties
Accessible surface: 411.882	Positive charged surface: 177.369	Negative charged surface: 223.11	Volume: 203.125
Hydrophobic surface: 287.966	Hydrophilic surface: 123.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.