MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00439151

Type: Neutral
Formula: C₁₅H₁₀N₂O₄

SMILES:

o1c2c(nc1\C=C\c1ccc(O)cc1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H10N2O4/c18-12-5-1-10(2-6-12)3-8-15-16-13-9-11(17(19)20)4-7-14(13)21-15/h1-9,18H/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6141 kcal/mol

Physical Properties
Molecular Weight: 282.255 g/mol	logS: -4.52227	SlogP: 3.612	Reactive groups: 0

Topological Properties
Globularity: 0.00107782	Sterimol/B1: 2.12587	Sterimol/B2: 2.18869	Sterimol/B3: 2.83854
Sterimol/B4: 5.11032	Sterimol/L: 18.2505

Surface and Volume Properties
Accessible surface: 506.001	Positive charged surface: 233.222	Negative charged surface: 272.779	Volume: 248.125
Hydrophobic surface: 327.612	Hydrophilic surface: 178.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.