MMsINC Database Search


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MMsINC code: MMs01708007

Type: Neutral
Formula: C₁₈H₁₂N₂O₄

SMILES:

OC(=O)c1ccc(cc1)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C18H12N2O4/c21-18(22)13-7-4-12(5-8-13)6-9-14-10-11-15-16(19-14)2-1-3-17(15)20(23)24/h1-11H,(H,21,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0691 kcal/mol

Physical Properties
Molecular Weight: 320.304 g/mol	logS: -5.13325	SlogP: 4.0116	Reactive groups: 0

Topological Properties
Globularity: 0.00108423	Sterimol/B1: 2.42519	Sterimol/B2: 2.4649	Sterimol/B3: 2.4757
Sterimol/B4: 6.3741	Sterimol/L: 18.627

Surface and Volume Properties
Accessible surface: 547.184	Positive charged surface: 245.752	Negative charged surface: 296.024	Volume: 286.25
Hydrophobic surface: 357.832	Hydrophilic surface: 189.352

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

MMs01708008
ENAMINE-ZINC06875730