MMsINC Database Search


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MMsINC code: MMs02265116

Type: Neutral
Formula: C₁₃H₁₀N₂O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C13H10N2O6/c16-12-3-1-10(14(18)19)6-8(12)5-9-7-11(15(20)21)2-4-13(9)17/h1-4,6-7,16-17H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7425 kcal/mol

Physical Properties
Molecular Weight: 290.231 g/mol	logS: -4.04437	SlogP: 2.50497	Reactive groups: 0

Topological Properties
Globularity: 0.118672	Sterimol/B1: 2.15333	Sterimol/B2: 3.45119	Sterimol/B3: 4.72197
Sterimol/B4: 5.58212	Sterimol/L: 14.2145

Surface and Volume Properties
Accessible surface: 466.142	Positive charged surface: 198.19	Negative charged surface: 267.953	Volume: 237.75
Hydrophobic surface: 239.417	Hydrophilic surface: 226.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.