MMsINC Database Search


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MMsINC code: MMs00755375

Type: Neutral
Formula: C₁₈H₁₀N₂O₄

SMILES:

OC=1c2c(cc([N+](=O)[O-])cc2)C(=O)C=1c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H10N2O4/c21-17-12-7-6-11(20(23)24)9-13(12)18(22)16(17)15-8-5-10-3-1-2-4-14(10)19-15/h1-9,21H


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6834 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -5.30127	SlogP: 3.7656	Reactive groups: 1

Topological Properties
Globularity: 4.33916e-07	Sterimol/B1: 2.09896	Sterimol/B2: 2.10077	Sterimol/B3: 4.15136
Sterimol/B4: 4.55514	Sterimol/L: 17.7551

Surface and Volume Properties
Accessible surface: 519.785	Positive charged surface: 224.49	Negative charged surface: 289.76	Volume: 276.5
Hydrophobic surface: 353.513	Hydrophilic surface: 166.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00755376
CHEMBRIDGE-ZINC03876769