MMsINC Database Search


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MMsINC code: MMs00156870

Type: Neutral
Formula: C₁₉H₁₄N₂O₇

SMILES:

O(C(=O)c1c(c2n(C=CC=C2)c1C(=O)c1ccc([N+](=O)[O-])cc1)C(OC)=O
)C

InChI:

InChI=1/C19H14N2O7/c1-27-18(23)14-13-5-3-4-10-20(13)16(15(14)19(24)28-2)17(22)11-6-8-12(9-7-11)21(25)26/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.874 kcal/mol

Physical Properties
Molecular Weight: 382.328 g/mol	logS: -4.55524	SlogP: 2.698	Reactive groups: 0

Topological Properties
Globularity: 0.14329	Sterimol/B1: 3.78675	Sterimol/B2: 4.8363	Sterimol/B3: 5.35639
Sterimol/B4: 7.81452	Sterimol/L: 16.4931

Surface and Volume Properties
Accessible surface: 619.643	Positive charged surface: 320.177	Negative charged surface: 299.466	Volume: 331
Hydrophobic surface: 445.82	Hydrophilic surface: 173.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.