MMsINC Database Search


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MMsINC code: MMs00521984

Type: Neutral
Formula: C₁₅H₁₀N₂O₄

SMILES:

O1c2c(C=Cc3c1cccc3)c(cc([N+](=O)[O-])c2)C(=O)N

InChI:

InChI=1/C15H10N2O4/c16-15(18)12-7-10(17(19)20)8-14-11(12)6-5-9-3-1-2-4-13(9)21-14/h1-8H,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.893 kcal/mol

Physical Properties
Molecular Weight: 282.255 g/mol	logS: -4.81172	SlogP: 2.9698	Reactive groups: 0

Topological Properties
Globularity: 0.0735864	Sterimol/B1: 2.11604	Sterimol/B2: 4.14937	Sterimol/B3: 4.33809
Sterimol/B4: 6.16553	Sterimol/L: 12.377

Surface and Volume Properties
Accessible surface: 465.513	Positive charged surface: 227.711	Negative charged surface: 237.802	Volume: 242.625
Hydrophobic surface: 292.325	Hydrophilic surface: 173.188

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.