MMsINC Database Search


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MMsINC code: MMs02631812

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cc(cc2)C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H12N2O4/c1-10-5-6-15-13(7-10)14(17(20)21)9-16(18-15)11-3-2-4-12(8-11)19(22)23/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4074 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -5.60215	SlogP: 3.81662	Reactive groups: 0

Topological Properties
Globularity: 0.00377336	Sterimol/B1: 2.15177	Sterimol/B2: 2.51023	Sterimol/B3: 4.08252
Sterimol/B4: 7.18431	Sterimol/L: 15.5263

Surface and Volume Properties
Accessible surface: 527.919	Positive charged surface: 242.883	Negative charged surface: 274.04	Volume: 273
Hydrophobic surface: 338.151	Hydrophilic surface: 189.768

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

MMs02631813
PUBCHEM-ZINC00076299