MMsINC Database Search


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MMsINC code: MMs02108515

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(-n2nnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C14H10N4O2/c19-18(20)13-8-6-12(7-9-13)17-10-14(15-16-17)11-4-2-1-3-5-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.682 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -4.24446	SlogP: 2.8425	Reactive groups: 0

Topological Properties
Globularity: 4.2918e-07	Sterimol/B1: 2.09719	Sterimol/B2: 2.10495	Sterimol/B3: 3.45209
Sterimol/B4: 4.70212	Sterimol/L: 16.8318

Surface and Volume Properties
Accessible surface: 481.221	Positive charged surface: 183.741	Negative charged surface: 297.48	Volume: 243.25
Hydrophobic surface: 342.964	Hydrophilic surface: 138.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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.