MMsINC Database Search


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MMsINC code: MMs00267748

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H14N4O3/c25-20(15-4-3-5-17(12-15)24(26)27)21-16-9-7-14(8-10-16)18-13-23-11-2-1-6-19(23)22-18/h1-13H,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.867 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -5.77112	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.00784166	Sterimol/B1: 2.47514	Sterimol/B2: 2.98767	Sterimol/B3: 3.50378
Sterimol/B4: 5.46588	Sterimol/L: 21.0214

Surface and Volume Properties
Accessible surface: 610.734	Positive charged surface: 280.919	Negative charged surface: 329.815	Volume: 324.5
Hydrophobic surface: 462.546	Hydrophilic surface: 148.188

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.