MMsINC Database Search


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MMsINC code: MMs00815572

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N\Nc1c2c([n+]([O-])cc1)cccc2

InChI:

InChI=1/C16H12N4O3/c21-19-10-9-15(14-3-1-2-4-16(14)19)18-17-11-12-5-7-13(8-6-12)20(22)23/h1-11,18H/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.271 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -4.71897	SlogP: 2.8274	Reactive groups: 0

Topological Properties
Globularity: 2.64391e-07	Sterimol/B1: 2.09949	Sterimol/B2: 2.1019	Sterimol/B3: 2.53294
Sterimol/B4: 6.95762	Sterimol/L: 18.0187

Surface and Volume Properties
Accessible surface: 538.807	Positive charged surface: 231.231	Negative charged surface: 302.041	Volume: 275.875
Hydrophobic surface: 384.244	Hydrophilic surface: 154.563

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.