MMsINC Database Search


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MMsINC code: MMs00227343

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.319 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -7.25046	SlogP: 4.3904	Reactive groups: 0

Topological Properties
Globularity: 0.00791116	Sterimol/B1: 2.43341	Sterimol/B2: 2.96825	Sterimol/B3: 3.5093
Sterimol/B4: 5.65534	Sterimol/L: 21.5381

Surface and Volume Properties
Accessible surface: 607.547	Positive charged surface: 285.998	Negative charged surface: 321.549	Volume: 324.125
Hydrophobic surface: 457.143	Hydrophilic surface: 150.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.