MMsINC Database Search


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MMsINC code: MMs00756742

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.161 kcal/mol

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

Topological Properties
Globularity: 0.00604167	Sterimol/B1: 2.18703	Sterimol/B2: 2.65158	Sterimol/B3: 3.06533
Sterimol/B4: 6.5916	Sterimol/L: 20.1368

Surface and Volume Properties
Accessible surface: 600.747	Positive charged surface: 289.646	Negative charged surface: 311.101	Volume: 324.625
Hydrophobic surface: 472.43	Hydrophilic surface: 128.317

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.