MMsINC Database Search


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MMsINC code: MMs00694918

Type: Neutral
Formula: C₁₆H₁₄N₄O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\CC\N=C\c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C16H14N4O6/c21-15-3-1-13(19(23)24)7-11(15)9-17-5-6-18-10-12-8-14(20(25)26)2-4-16(12)22/h1-4,7-10,21-22H,5-6H2/b17-9+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.335 kcal/mol

Physical Properties
Molecular Weight: 358.31 g/mol	logS: -4.23754	SlogP: 2.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0263889	Sterimol/B1: 2.47048	Sterimol/B2: 3.53106	Sterimol/B3: 4.18361
Sterimol/B4: 4.98892	Sterimol/L: 20.0016

Surface and Volume Properties
Accessible surface: 610.857	Positive charged surface: 326.652	Negative charged surface: 284.204	Volume: 306.375
Hydrophobic surface: 340.836	Hydrophilic surface: 270.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.