MMsINC Database Search


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MMsINC code: MMs03294132

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9N3O5/c17-13-6-5-10(15(18)19)7-9(13)8-14-11-3-1-2-4-12(11)16(20)21/h1-8,17H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.395 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -4.52813	SlogP: 2.9592	Reactive groups: 0

Topological Properties
Globularity: 0.0514146	Sterimol/B1: 2.40232	Sterimol/B2: 2.65486	Sterimol/B3: 4.05672
Sterimol/B4: 6.24653	Sterimol/L: 15.2115

Surface and Volume Properties
Accessible surface: 474.205	Positive charged surface: 209.994	Negative charged surface: 264.211	Volume: 239.75
Hydrophobic surface: 282.989	Hydrophilic surface: 191.216

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

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Ions/Tautomers related molecules: no related molecules available.