MMsINC Database Search


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MMsINC code: MMs02325532

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

Oc1c2c(-c3c(C2)cccc3)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.668 kcal/mol

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

Topological Properties
Globularity: 0.0201916	Sterimol/B1: 2.54612	Sterimol/B2: 2.5684	Sterimol/B3: 3.82244
Sterimol/B4: 5.80366	Sterimol/L: 12.0159

Surface and Volume Properties
Accessible surface: 398.898	Positive charged surface: 195.134	Negative charged surface: 193.553	Volume: 200.5
Hydrophobic surface: 284.595	Hydrophilic surface: 114.303

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.