MMsINC Database Search


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MMsINC code: MMs00116434

Type: Neutral
Formula: C₁₂H₈N₄O₂

SMILES:

O=[N+]([O-])c1cc2nc([nH]c2cc1)-c1cccnc1

InChI:

InChI=1/C12H8N4O2/c17-16(18)9-3-4-10-11(6-9)15-12(14-10)8-2-1-5-13-7-8/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5301 kcal/mol

Physical Properties
Molecular Weight: 240.222 g/mol	logS: -4.02233	SlogP: 2.5331	Reactive groups: 0

Topological Properties
Globularity: 4.30403e-07	Sterimol/B1: 2.09768	Sterimol/B2: 2.0979	Sterimol/B3: 2.94504
Sterimol/B4: 5.41273	Sterimol/L: 15.4012

Surface and Volume Properties
Accessible surface: 431.913	Positive charged surface: 229.594	Negative charged surface: 202.319	Volume: 208.875
Hydrophobic surface: 299.484	Hydrophilic surface: 132.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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.